Source: https://www.scribd.com/document/265011882/Book-of-Abstracts
Timestamp: 2019-04-22 10:19:46+00:00

Document:
delegates! to! HeriotOWatt! University.! Thank! you! for! agreeing! to!
participate! in! the! 14th! International! Seminar! on! Inclusion! Compounds.!
We! have! put! together! a! stimulating! scientific! program! and! have! also!
attempted! to! include! generous! amounts! of! free! time! to! encourage!
delegates! to! socialise! and! discuss! science! in! many! different! ways.! We!
the! knowledge! of! those! already! familiar! with! it,! or! to! offer! a! perfect! introduction! to! our!
conferencing,! and! also! that! you! have! an! enjoyable! time! exploring! the! many! features! that!
uk! www.co.! Sponsors.com ! http://www.'Donors'and'Gifts' We!thank!the!following!organisations!and!donors!for!their!support!of!ISIC14! ! Sponsors' ! ! ! ! ! www.ac.org www.strem.hw.rsc.agilent.gpescientific.uk! ! ! www.com/chem/brighter! ! ! ! ! ! 3 .
! ! ! Donors' ! Prof.!Atwood! ! ! ! Gifts' ' Poster!and!flash!poster!prizes!have!been!generously!provided!by:! ! 4 .!Jerry!L.
Lloyd@hw.Cronin@glasgow.uk! Lee.ac.ac.ac.J.uk! R.ac.J.steed@durham.ed.uk! charlie.McIntosh@hw.uk! ! ! ! ! International'Advisory'Board' Sergey!Andronati!(Ukraine)! Giuseppe!Arena!(Italy)! Jerry!Atwood!(USA)! Len!Barbour!(South!Africa)! Anthony!Coleman!(France)! Scott!Dalgarno!(UK)! Vladimir!Fedin!(Russia)! George!Gokel!(USA)! Travis!Holman!(USA)! ! Vitaly!Kalchenko!(Ukraine)! Alexander!Konovalov!(Russia)! Janusz!Lipkowski!(Poland)! Luigi!Nassimbeni!(South!Africa)! John!Ripmeester!(Canada)! Alan!Rowan!(Netherlands)! Jonathan!Steed!(UK)! Kinga!Suwinska!(Poland)! Mike!Zaworotko!(USA)! 7 .ac.uk! jon.uk! scott.ac.uk! Mark.Dalgarno@hw.uk! ebrechin@staffmail.ac.uk! paul.uk! M.lusby@ed.Paterson@hw.ac.! Local'Organising'Committee' ! ! Scott!Dalgarno!(Chairman)! Ruaraidh!McIntosh!! Martin!Paterson!! Gareth!Lloyd!! Jonathan!Steed!! Euan!Brechin!! Scott!Cockroft!! Paul!Lusby!! Leroy!Cronin!! Mark!Murrie!! Graeme!Cooke!! Charles!O'Hara!! S.ac.ac.Cooke@glasgow.O.ac.uk! G.cockroft@ed.Murrie@glasgow.uk! Graeme.ac.ohara@strath.
!or!frequent!Airlink!buses!run!to! the!city!centre.! General'Information' Arrival'to'Heriot@Watt'University'/'Accommodation' Please! proceed! to! main! reception! of! the! University! to! checkOin! for! your! accommodation!(3pm!onwards)!and!to!obtain!your!room!key.!If!you!are!driving!into! HWU!you!can!leave!your!car!at!the!main!reception!for!a!few!minutes!before!moving! to!a!nearby!car!park!(see!maps).! Parking! for! visitors! is! located! in! car! parks! A.! Note:' no! change! will! be! given! on! buses! (Lothian! Buses! and! Airlink! charge! 1.!! ' Arrival'to'Edinburgh'by'Air' HeriotOWatt! University! (1)! is! located! on! the! periphery! of! the! city! (around! 5! miles! from! Edinburgh! International! Airport.!The!postcode!is!EH14!4AS!for!use!with!satellite!navigation.! ' Arrival'to'Edinburgh'/'HWU'by'Car' HWU! is! accessible! via! the! M8! from! Glasgow! or! the! A1! via! the! A720! ring! road! (see! map! below).50! GBP! single! fare! respectively).! B! and! C! on! the! detailed! HWU!campus!map.'Those!arriving!into!Waverley!can!take!a!25!or!34!from!Princes!Street.!! ! ' ' ' ! 8 .!around!6!miles).! 2)! both! of! which! have! excellent!transport!links!to!the!centre!(3.! ' Arrival'to'Edinburgh'by'Rail' Visitors!are!advised!to!travel!to!Edinburgh!Haymarket!and!take!either!a!taxi!or!a!25! bus!to!HWU.40! and! 3.! Hire! cars! can! be! sourced! through! Edinburgh!International!Airport.!A!combination!of!buses!(35!or!Airlink!followed!by!a!25!or!34)!offers!a! cheaper!alternative!by!changing!at!the!appropriate!route!point!(if!in!doubt!ask!the! driver).! airport! code! EDI.!HWU!can!be!reached!by!a! short!taxi!ride!from!EDI!if!you!are!staying!on!campus.
! 2. Head!down!Gait!2!until!you!reach!the!Postgraduate!Centre!at!the!bottom.!If!you!require!a!certificate!of! attendance!please!inform!us!during!registration.! Bus! timetables! will! also! be! provided! to! each! delegate! upon! registration.! 5.!! ! The!PG!Centre!is!most!easily!located!via!an!external!route!in!the!following!way:! 1.!These!may!be!difficult!to!find!at! times!during!the!Festival!but!can!just!be!flagged!down.!A!welcome!function!will!take!place! from!19:00!–!22:00!on!Sunday. Turn!right!and!then!left!under!the!bridge!linking!the!two!buildings!nearby!in! Gait!2. 1.!Bus!routes!25.!If!you!arrive!later!on! Sunday!or!from!Monday!morning!onwards!please!see!one!of!the!HWU!organisers!to! obtain!your!conference!bag!and!complete!registration.!! ' Registration'and'Information'Desk' Registration! will! be! open! from! 15:00! –! 18:00! on! Sunday! afternoon! in! the! Postgraduate!Centre!located!at!Gait!2!(see!map!on!next!page).!! 3.! 4.!details!of!which!can!be!found!below.! Travelling'to'and'from'HWU'During'the'Conference' Bus!tickets!will!be!provided!to!delegates!and!depending!on!where!you!stay!(if!not!on! campus)!a!variety!of!routes!can!be!taken!to!and!from!the!city!centre. Turn!right!and!exit!the!Hugh!Nisbet!Building!onto!the!tarmac!path.! 34!and!45!run!frequently!and!night!buses!also!run!after!normal!routes!terminate!in! the! late! evening. Turn!left!and!proceed!down!the!steps.! 6.!! ! Taxis!(black!cabs)!to!HWU!from!the!city!centre!will!cost!around!15!O!20!GBP!each!way! and!can!accommodate!up!to!five!people!at!a!time.!Walk!down!from!reception!across!the!bridge!link!to!Hugh!Nisbet!Building.!! ! ' ' ' ! 9 . Go!down!the!stairs!and!go!along!the!Hugh!Nisbet!Building!until!you!reach! Lecture!Theatres!1!O!3.
!to!avoid!pickpockets)!when!visiting!the!city!centre!during!the!conference.!details!of!which!will!follow.! There! will! be! wireless! internet! access! in! the! conference! venue.! ' Contact'Information'' If! you! encounter! problems! during! your! stay! in! Edinburgh.!We!would!advise!caution!with!valuables! (e.! Language' The!official!language!of!the!congress!is!English!and!no!translation!will!be!provided.!The!nonOemergency!police!contact!number!is!101.! 10 .!In!the! unlikely! event! of! an! emergency! the! police! /! ambulance! /! fire! services! can! be! contacted!by!dialing!999.! you! may! contact! Scott! Dalgarno!at!+44(0)782!583!5140.! '' Internet'Access' Internet!access!will!be!available!in!the!accommodation!and!details!will!be!provided! by! the! reception! staff.! ' Safety:!Edinburgh!is!generally!a!very!safe!city!but!there!will!be!many!visitors!for!the! Fringe!and!the!town!will!be!extremely!busy.g.
! Campus'Map' ' Postgraduate!Centre!–!Building!18.!bottom!of!Gait!2! ' ' ' ' 11 .
!! ' Posters' The!poster!boards!will!be!placed!in!the!Earl!Mountbatten!Building!in!an!open!area! adjacent!to!the!lunch!venue!(EM!1.!The!posters!must!be!taken!down!by!the! end!of!Wednesday!the!21st.!room!EM!1.!! 4.!To!reach!the!lunch!venue!please:! 1.' ' Lunch' Lunch!will!be!provided!from!Monday!–!Thursday!in!the!same!location.82! of!the!Earl!Mountbatten!building.!up!the!stairs!and!then!through!the!doors!to!reach!the! Earl!Mountbatten!crush!area!(poster!venue).!Please!have!your!posters!up!by!the! end!of!Monday!the!19th!August!at!the!latest.!Presenters!are!requested!to!be!present!at!their!posters! during!the!official!poster!session!on!Tuesday!the!20th!August.! 12 .! see! Campus! Map). Exit!the!PG!centre!via!the!rotating!door.!The!Earl!Mountbatten!building!is!located!directly! across!from!the!PG!Centre. Turn!right!and!enter!room!EM!1.!! ! ! ' Tea'/'Coffee'Breaks' Refreshments!will!be!served!in!the!foyer!of!the!Postgraduate!Centre.!Drinks!can!be! purchased!at!any!time!from!Da!Vinci’s!café!located!in!the!PG!Centre.82!see!below).82.! ' Venues'and'Facilities' ! Oral'Presentations! All!oral%presentations!will!convene!in!the!Cairn!Auditorium!within!the!Postgraduate! Centre! (located! at! the! bottom! of! Gait! 2. Cross!the!road!and!head!through!the!quad!to!the!door!underneath!the!red! metalOroofed!entrance.! In! order! to! facilitate! smooth!operation!we!encourage!all!speakers!to!submit!their!files!well!in!advance!of! their!designated!sessions.! Student! technicians! will! be! available! to! assist! speakers! in! loading! their! presentations.!and!to!ensure!that!their!presentations!display!correctly.! The! auditorium! is! fully! equipped! with! all! necessary! conference! facilities.! 2. Go!through!the!doors.! 3.
Walk!down!from!reception!across!the!bridge!link!to!Hugh!Nisbet!Building.!! 13.!As!it!is!a!Sunday!evening! we! have! arranged! for! buildings! to! be! left! open! to! provide! access! via! an! internal% route%only.! 13 .! James! Naysmith! and! David! Brewster! Buildings.!2!and!3!before!reaching!a!crossroad!point.!passing! Lecture!Theatres!1.!go!down!one!halfOflight!of! stairs!and!enter!the!Earl!Mountbatten!building.! Chemical' Communications! and! CrystEngComm'have!generously!donated!poster!and!flash!poster!prizes!respectively. Go!down!the!stairs!and!all!the!way!along!the!Hugh!Nisbet!Building.82! [lunch! /! welcome! function! venue])! from! 14:00! –! 16:00.! Poster! presenters! are! requested! to! be! at! their! posters! during! this! time.! !! Signs! will! be! placed! along! the! route! but! we! would! encourage! you! to! have! a! walk! around!following!registration!to!familiarise!yourselves!with!the!campus. Continue!along!this!corridor!and!pass!into!the!William!Perking!Building.! Scott! Russell.co.! The! event! will! last! approximately! three! hours! and! will! involve! a! tour! and! private! tasting! experience! with! an! expert! to! explain! the! many! interesting! features!of!our!national!drink.!To!reach!the!EM!building!please:! 7.! 12.! and! more! infomration! will! be! provided! on! location!of!departure!during!the!conference.!! 9.82!of!the! Earl!Mountbatten!Building!(Building!21!on!Campus!Map).! 11. Go!along!until!you!reach!the!open!area!with!poster!boards.!This!crossroad! links! the! Hugh! Nisbet.! ! Tuesday'20th'August' Poster' Session' –! to! take! place! in! the! Earl! Mountbatten! crush! area! (adjacent! to! EM! 1.! 8. Turn!right!and!proceed!through!the!David!Brewster!Building.uk! ! A! bus! will! be! departing! after! lunch. Continue!all!the!way!along!past!the!laboratories.! ! Thursday'22nd'August' The!conference!dinner!will!be!held!at!Pollock!halls!located!reasonably!near!the!city! centre.!! 10. Go!along!to!the!end!of!the!William!Perkin!spine!and!turn!left!into!the!William! Perkin!spur.!More!information!can!be!found!at!the!following!web! address:! www.!but!more!information!will!be!provided!on! location!of!departure!during!the!conference.scotchwhiskyexperience.! Social'Program'' ' Welcome'Function' The!welcome!reception!will!take!place!from!19:00!–!22:00!in!room!EM!1.!Reception!drinks!will!begin!at!19:00!and!a!bus!(for!those!staying!on!campus)! will!be!departing!at!approximately!18:15.!! ! Wednesday'21st'August' The!conference!excursion!is!a!trip!to!the!Scotch!Whisky!Experience!located!close!to! Edinburgh! Castle.
!Threading!of!nanocages!onto!polymer!threads! Gareth!Cave! Title:'Encapsulating!nanoOrust:!From!therapeutic!vectors!to!potatoes…! Marcus!Winter! Title:'Advances!in!XOray!crystallography! ! 14 .'Title:'TBC' Tomislav!Friščić! Title:'Focusing!on!selfOassembly:!minimising!the!input!of!energy!and!solvent!in! the!synthesis!of!metalOorganic!architectures' Jonathan!Foster! Title:' Electroluminescence! and! heatOset! gelation! in! a!series! of! dynamicO covalent!metalloOpolymers! Coffee!Break! ! Chair:!Tomislav!Friščić! Paul!Raithby! Title:' Assembling! and! manipulating! molecules! to! generate! materials! with! targeted!properties! Graeme!Day! Title:' Global! lattice! energy! exploration! for! predicting! porosity! and! inclusion! behavior!in!organic!molecular!crystals! Therese!Bergendahl! Title:'A!computational!study!of!macrocycles!and!their!excited!states! ! Lunch! ! Chair:!Paul!Raithby! Bruno!Therrien! Title:'Transporting!and!shielding!photosensitizers!using!organometallic!cages:! A!new!strategy!in!drug!delivery!and!photodynamic!therapy! Leigh!Jones! Title:' The! Super! Bowl:! Pseudo! metallocalixarene! heptanuclear! solid! state! hostOguest!materials! Ross!McLellan! Title:' TBC! bound! MnIII:! A! versatile! building! block! in! the! construction! of! polynuclear!3d!and!3dO4f!cluster!systems! ! Coffee!Break! Chair:!Travis!Holman! Alan!Rowan! Title:'Catalysis!and!motion.! 15:00!–!18:00! 19:00!–!22:00!! ! ' 08:50!–!09:00! Session!1! 09:00!–!09:45! 09:45!–!10:15! 10:15!–!10:35! 10:35!–!11:05! ! Session!2! 11:05!–!11:50! 11:50!–!12:20! 12:20!–!12:40! ! 12:40!–!13:30!! ! Session!3! 13:30!–!14:15! 14:15!–!14:45! 14:45!–!15:05!! ! 15:05!–!15:35! Session!4! 15:35!–!16:20! 16:20!–!16:50! 16:50!–!17:10! Free!time! Sunday'18th'August' Registration!at!HWU!Postgraduate!Centre!! Welcome!function!at!Earl!Mountbatten!Building!! ! Monday'19th'August'(FULL'DAY)' ' Opening!Remarks! Chair:!Len!Barbour! Jerry!Atwood! CrystEngComm'Lecture.
! catenanes! and! coordination!cages' Rachael'Lee' Title: Structure!of!supramolecular!solids!under!high!pressure' Himanshu'Aggarwal' Title:' Role! of! single! crystal! to! single! crystal! transformations! in! crystal! engineering' Christopher'Wood' Title:'A!tridentate!ligand!for!the!synthesis!of!diverse!metalOorganic!structures' Muxin'Han' Title:'Functional!coordination!cages:!Shape!control!and!lightOswitchable!guest! binding! ! Buffet!Lunch!! Poster!Session! ! ! 15 .! ' Session!1! 09:00!–!09:45! 09:45!–!10:15! 10:15!–!10:35! 10:35!–!11:00! ! 11:00!–!11:35! ! Session!2! 11:35!–!12:20! 12:20!–!12:50! 12:50!–!13:15! ! 13:15!–!14:00!! 14:00!–!16:00! ! Free!time! Tuesday'20th'August'(HALF'DAY)' ' Chair:!Enrico!Dalcanale! Javier!de!Mendoza! Title:' HydrogenObonded! and! metalOinduced! selfOassembled! capsules! from! calixarenes! Vladislav!Komarov! Title:'Polymorphism!of!ionic!clathrate!hydrates! Paul!Raithby!(DAESTP)! Title:' Assembling! and! manipulating! molecules! to! generate! materials! with! targeted!properties! Flash!Poster!Presentations! Paul'Symmers' Title:'SpinOcrossover!‘click’!coordination!capsules' Krishna'Damodaran' Title:' Supramolecular! gels:! Versatile! growth! media! for! pharmaceutical! polymorphs' Robyn'Fairbairn' Title:'Oxacalixarenes!as!metal!cluster!supports' Tiia@Riika'Tero' Title: Unusual! benzofuran! resorcinarene! O! Structural! and! spectroscopic! properties' ' ! Coffee!Break! ! Chair:!Guido!Clever! David!Leigh! Title:'Making!the!tiniest!machines! Willem!Verboom!! Title:'Design!and!evaluation!of!novel!ligands!for!nuclear!waste!treatment' Flash!Poster!Presentations! James'Henkelis' Title:' Supramolecular! architectures! with! CTVs:! Cryptophanes.
! ' Session!1! 09:00!–!09:45! 09:45!–!10:15! 10:15!–!10:35! ! 10:35!–!11:05! ! Session!2! 11:05!–!11:50! 11:50!–!12:35! ! 12:35!–!13:30!! ! 13:30! 14:00!–!17:00! ! ' Session!1! 09:00!–!09:45! 09:45!–!10:05! 10:05!–!10:25! ! 10:25!–!11:00! ! Session!2! 11:00!–!11:45! 11:45!–!12:05! 12:05!–!12:25! ! 12:25!–!13:30!! Wednesday'21st'August'(HALF'DAY)' ' Chair:!Mike!Ward! Guido!Clever!! Title:'Control!over!cavity!size!and!shape!in!selfOassembled!coordination!cages! Travis!Holman! Title:'Highly!selective!capture!and!extreme!confinement!of!gases! Magdalena!Ceborska! Title:'Native!and!modified!cyclodextrins!as!molecular!receptors!for!folic!acid! ! Coffee!Break! ! Chair:!Bruno!Therrien! Enrico!Dalcanale! Title:'Solid!state!molecular!recognition!for!supramolecular!sensing! Wais!Hosseini! Title:'Molecular!turnstiles! ! Lunch! ! Bus!to!Excursion!Venue! Excursion!(Whisky!Experience!Tour!&!Tasting)! Thursday'22nd'August'(FULL'DAY)' ' Chair:!Wais!Hosseini! Andrew!Cooper! Title:!Functional!organic!solids!–!design!or!discovery?! Clement!Schouwey! Title:'Large!imineObased!cages:!synthesis!via!orthogonal!selfOassembly!and!use! as!receptors!for!alkali!metal!ions! Piotr!Cholewa! Title:! MetalOdirected! assembly! of! coordination! polymers! and! molecular! capsules! ! Coffee!Break! ! Chair:!Graeme!Day! Anthony!Davis! Title:'Synthetic!lectins:!Progress!in!biomimetic!carbohydrate!recognition! Oleg!Chepelin! Title:'Photoactive!iridiumObased!supramolecular!capsules! Oksana!Danylyuk! Title:' Supramolecular! hostOguest! assemblies! of! cucurbituril:! Kinetic! trapping! and!phase!transformations! ! Lunch! 16 .
! Session!3! 13:30!–!14:15! 14:15!–!14:45! 14:45!–!15:05!! ! 15:05!–!15:35! Session!4! 15:35!–!16:20! 16:20!–!16:45!! 16:45!–!17:05! ! 18:00!–!18:15! 19:00!–!23:00! ! ' Session!1! 09:00!–!09:45! 09:45!–!10:15! 10:15!–!10:35! ! 10:35!–!11:05! ! Session!2! 11:05!–!11:50! 11:50!–!12:20! 12:20!–!13:05! ! 13:05!–!13:20! ! Chair:!Javier!de!Mendoza! Jonathan!Steed! Title:'Supramolecular!gels:!Orthogonal!selfOassembly!far!from!equilibrium! Maija!Nissinen! Title:'Resorcinarene!crowns:!double!functionalized!supramolecular!receptors! Aleksander!Shkurenko! Title:' SelfOassembly! of! selected! (pseudoO)amphiphilic! calixarenes! in! solid! state!–!XOray!diffraction!studies! ! Coffee!Break! Chair:!Anthony!Davis! Len!Barbour! Title:'Porosity!in!flexible!metalOorganic!systems! Janusz!Lipkowski! Title:'Pseudopolymorphism!in!cyclodextrin!solvates! Barbara!Leśniewska! Title:' Structural! characterization! of! inclusion! complexes! of! paraO sulfonatocalixarenes! ! Bus!Departure!to!Conference!Dinner!! Conference!Dinner! Friday'23rd'August'(HALF'DAY)' ' Chair:!Leigh!Jones! Mike!Ward!! Title:' HostOguest! chemistry! in! a! coordination! cage:! dissection! of! hydrogenO bonding.!van!der!Waals’!and!solvophobic!contributions!to!guest!binding! Kinga!Suwinska!! Title:'Self!assemblies!in!calixarene!inclusion!compounds! Harshita!Kumari!! Title:'Investigating!solution!properties!of!supramolecular!nanoassemblies! ! Coffee!Break! ! Chair:!Jonathan!Steed! Michaele!Hardie!! Title:'MetalloOcages!and!metalloOsupramolecular!assemblies!for!guest!binding! Gareth!Lloyd!! Title:' Inclusion! and! structure:! Property! characteristics! of! small! molecule! supramolecular!gels! Mohamed!Eddaoudi!! Title:'TBC! ! Closing!Remarks! 17 .
non-porous organic solids have also been found to exhibit remarkable sorption behavior. In order to actively facilitate this dynamic process. we have discovered solid-state transformations that surmount seemingly enormous energy barriers. The calixarene does not possess pores or channels in the solid state. The discussion began with the question “How solid is the organic solidstate?” and will end with the question “How solid is the organic solid state?” . In related work. extensive cooperativity must exist between molecules throughout the crystal. For clarithromycin. the host molecules undergo significant positional and/or orientational rearrangement. we discovered that this well-known macrocycle undergoes single-crystal-to-single crystal phase transitions upon guest uptake and release. However. This transformation of the host lattice is triggered by weak van der Waals interaction between the molecular components. The synthesis of the marketing form of lansoprazole involves a solvate that readily decomposes and that is stirred in water.edu More than 900 papers have been published on p-tert-butylcalixarene. This has led us to the so-called 'frustrated organic solids'. More than a decade ago. Our method readily circumvents such synthetic problems and transforms the sensitive solvate to the marketed drug substance with ease. Such expedient transformations hold great implications for the pharmaceutical industry in general when considering the ease of transformation and mild conditions employed. filtered. Implications of this discovery for gas separation and gas storage have been developed. Now. gasinduced solid-state transformations of the well-known pharmaceuticals clarithromycin and lansoprazole have been discovered. Atwood University of Missouri-Columbia USAatwoodj@missouri. In order for the material to maintain its macroscopic integrity. gas pressure stimulus is capable of converting the kinetic solvate and guest-free crystal forms to the commercial thermodynamically stable polymorph with a huge saving in energy cost relative to industrially employed methods. Several new.PL 01 How Solid is the Organic Solid State? Jerry L. despite a lack of porosity of the material. guest transport through the solid occurs readily until a thermodynamically stable structure is achieved. moving away from thermodynamic structures. and dried intensively. such that rearrangement can occur in a well-orchestrated fashion.
Chem. C. R. Allan. Lauren E. L. A question to pose for the future is what properties and functions could be generated by the controlled assembly of three or more molecular components and how powerful this technique might become?  M. H. Department of Chemistry. and the solid-state offers a unique environment to control these properties as molecules are assembled into nanoscale. e-mail p. Warren. Fuertes. 2013. where the colour change is the result of a structural rearrangement within the ordered crystal.. discuss recent studies on platinum pincer complexes that show dramatic colour changes upon the introduction of solvent molecules into crystal lattice ii. M. Johnson. Raithby. R. Thomas P.-Int. J. 8371.r. S. D. UK. A. Woodall and P. Soc. Ward and P. D. Raithby. A second property that can be modified within a crystalline environment is refractive index.. Angew. Hatcher.raithby@bath. K. An obvious target property is that of colour.uk Material properties change and evolve with increasing length scales. Chem. R. The results will be discussed in terms of the “reaction cavity” within the crystal lattice. upon photoactivation . S. and this can be modified at the molecular or supramolecular level within a crystalline solid by introducing a second component. mesoand macroscopic particles . 42. Stevenson. Edit. Hatcher. As exemplars of the use of a crystalline environment to generate materials that undergo dynamic structural and property changes we will: i. Brayshaw. Robinson University of Bath. Raithby. S.PL 02 / OL 05 Assembling and Manipulating Molecules to generate Materials with Targeted Properties Paul R. . in the crystalline state.ac. E. where the photoactivation of a moiety within the crystal leads to a geometric change that alters refractive index of the material. Teat. Bath BA2 7AY. 2011. Mathew Bryant. R. such as a solvent or gas molecule. A. Rev. to the crystalline form. S. describe photocrystallographic studies on a series of nickel(II) complexes that contain nitro ligands that undergo reversible linkage isomerism. These examples can be considered of crystalline systems that contain only two components. 1619. 50. J.  L. Schiffers.
2015. P. Mukherjee.. Freudenreich. Ave. Stang. Therrien. Switzerland. Therrien. Not only are we still seeing beautiful new two and three-dimensional assemblies appearing in the literature at regular pace. Our most recent metalla-assemblies incorporating photosensitizers in their cavities will be presented and their biological potential as photodynamic agents will be discussed. Juillerat-Jeanneret.P. Amouri. Süss-Fink. . P. J.PL 03 Transporting and shielding photosensitizers using organometallic cages: A new strategy in drug delivery and photodynamic therapy Bruno Therrien University of Neuchatel. Indeed. CH-2000 Neuchatel. G.J. Am.therrien@unine.. Chem. Curr. Top. but nowadays. Institute of Chemistry.  B..ch The last decade has seen the field of metalla-assemblies moving towards applications .E. Chakrabarty. we are observing as well metalla-assemblies with functions. Schmitt. sensors or as molecular flasks .  F. Soc. Rev.  H. Chem. another application for metalla-assemblies capable of encapsulating guest molecules has emerged: The ability of water-soluble metalla-cages to act as containers to solubilize and protect guest molecules in biological media [3. Barry.S.4]. 2012. Rev. This application offers new opportunities in the fascinating field of coordination-driven self-assembly. 319. 111. 2012. Chem. Chem. email: bruno. 112.. 6810. B. Moussa. 2011. they have been used as micro-reactors. N. 2012. C. Desmarets. 35. In recent years. 134. 754. de Bellevaux 51.  R. J. L. J.
.M. Z. M. 24. 6525 ED Nijmegen. Elemans. Alan E. Nolte. 5 This pseudo rotaxane geometry leads to an increased effective molarity between substrate and catalyst. 2009 106(26)... 10471–10476. Alan E. Deutman. Cyrille. Zhuang. Ercolani G. M. A. K. 19.. Chem. A. multistep catalysis using capsules and macrocycles. Hidalgo Ramos. 6.A A W. Nolte. Elemans J.. N. A B. Rowan. 7758-7770 van Dongen. S. Roeland J. Spiering.Chem. Monnereau C. M. The Netherlands. Coumans R. M. The natural processive enzymes. J. Rowan. A. 1668-1671 Deutman. such as λexonuclease or DNA polymerase III. Roeland J. J. A. E.J. W. Nolte. Nørgaard. R.. Coumans. Roeland J. R.3 Fluorescence emission studies revealed that the kinetics of threading followed a second order process and that the rate of threading was found to be entropically driven 4 and dependent on the polymer length with a length-dependent barrier of 61 J/nm which increases to 93 J/nm when a larger more flexible macrocycle was used. M.. Nolte. Radboud University Nijmegen.. 132(5) 1529-1531..A. A B.. Monnereau C. W. W. Rowan A. J. Intriguingly it was observed that if the polymer has even a slight affinity for the outside of the macrocycle an alternative looping mechanism occurs resulting in enhanced threading rates and a unidirectional motion (see above). Clerx. M. (5908). Monnereau C...M. Trakselis. 424. M.. Eur. R. Thordarson. A. Benkovic. E.PL 04 Catalysis and Motion. S.. 7. A. In order to investigate this threading in more detail a series of mono functionalized polymers were synthesized which contain a blocking N. 915.. J.. .E. 2013..Soc. C..C. 3. 322.. Rowan. E PNAS. 2006. Ercolani G. G. operate by threading a DNA strand in a pseudo-rotaxane topology and subsequently slide along the chain performing several rounds of catalysis before they dissociate. A. J. E.G.E. PNAS. M. J. Rowan A. Deutman. C. A. A. Toernooiveld 1.. Elemans.6 1.J. Coenen. Joost Clerx. which allows reactions to take place faster and in some cases leads to new reactions. 103. Elemans. M. Rowan Institute for Molecules and Materials. Veling. Nature Chemistry 2013 in press .. E Science 2008. Coumans. Moalin. E. Nolte R. Johannes A. J. S. Nolte R. Deutman. J. Threading of Nanocages onto Polymer Threads Alexander B. R. Bijsterveld. E..N’-dialkyl-4. A.1 These highly efficient biocatalysts have inspired us to develop the first example of a synthetic processive rotaxane catalyst: 2 in which a manganese porphyrincontaining macrocycle was threaded onto a polybutadiene strand and catalyzed the epoxidation of the double bonds of the polymer while sliding along its chain.W. R. Rowan. Coumans. C. 4.ru. G. Pilar Hidalgo Ramos. M .. Nolte. A. Johannes A.. Pilar. J.. . Ruud G. Elemans J.. Alexander B. Am...4’-bipyridinium trap at one side of the polymer chain and an open end at the other side. P. Nature 2003. 19647.. 5. E. 2. 2010. Email: A. R. Nolte.Rowan@science.nl Nature has developed a myriad of approaches for the efficient catalysis of biopolymers. Elemans.A A W.E.. J. Rowan. Monnereau.
de Mendoza.1038/ncomms1793. A current strategy is to use multiple hydrogen bond arrays. Avgda. S. Chem. de Mendoza. (b) A giant capsule from uranyl and calixarene pentacarboxylate. Metselaar. Chem. J. de Mendoza. C.  E.PL 05 Hydrogen-bonded and Metal-induced Self-assembled Capsules from Calixarenes Javier de Mendoza Institute of Chemical Research of Cataonia (ICIQ).2] On the other hand. Huerta. Commun. 785doi:10. The bowl shapes of calixarenes and resorcinarenes has been often employed as a building block for self-assembly into capsules and deep cavities. 43007-Tarragona (Spain).. E. the metals in these nanoscopic assemblies are not located at the corners or the edges of the resulting polyhedra but on the faces instead. Angew. J. acting both as a gluing element for the assembly of the components and a functional key substructure (Figure 1b). these capsules can be applied in separation processes. Since addition of an acid or a polar solvent provokes disassembly. Unlike most metallocages reported to date. Nat. Fragoso.es (a) (b) Figure 1. Bo. C. E. Int. We have recently demonstrated that unique octahedral and icosahedral anionic giant metallocages can be easily assembled from uranyl and calixarene carboxylates with an unusually small number of components. We will describe examples of fullerene recognition and separation without chromatography (Figure 1a). due to the robustness of the assembly and their precise and often unique coordination modes. 16. G. Ed. M. Huerta. 46. 3. 2012. 2007. Cequier. E. A.  S. metals are ideal gluing elements in the design of large capsules. such as ureidopyrimidinones. Santos. 5016. [1. 202.. Pasquale.  E. E-mail: jmendoza@iciq. A. to provide directionality and bonding strength.Comm. which combine with suitable ligands in a predictable way. Martínez-Belmonte. (a) A hydrogen-bonded capsule based on ureidopyrimidinones and cyclotriveratrylene for fullerenes’ separation. J. Sattin. . Escudero-Adán. 2007. Països Catalans.
every pharmaceutical. every material. all function exclusively through their static or equilibrium dynamic properties. 314 (2009) • "A Molecular Information Ratchet" Nature. 96 (2010) • "Operation Mechanism of a Molecular Machine Revealed Using Time-Resolved Vibrational Spectroscopy" Science. every chemical reagent. Leigh FRS School of Chemistry. 523 (2007) • "Macroscopic Transport by Synthetic Molecular Machines" Nature Mater. Perhaps the best way to appreciate the technological potential of controlled molecular-level motion is to recognise that nanomotors and molecular-level machines lie at the heart of every significant biological process. Over billions of years of evolution Nature has not repeatedly chosen this solution for achieving complex task performance without good reason. chemical and electrical stimuli. These molecules respond to light. none of mankind’s fantastic myriad of present day technologies exploit controlled molecular-level motion in any way at all: every catalyst. it will potentially impact on every aspect of functional molecule and materials design. every polymer.Leigh@manchester. 174 (2003). 189 (2013) • "A Single Synthetic Small Molecule that Generates Force Against a Load" Nature Nanotech.net or www. 424. 704 (2005) • "A Reversible Synthetic Rotary Molecular Motor" Science. An improved understanding of physics and biology will surely follow. University of Manchester.  Selected papers from the Leigh group: "Sequence-Specific Peptide Synthesis by an Artificial SmallMolecule Machine" Science. 339. 2.catenane.ac. 1532 (2004) • "Unidirectional Rotation in a Mechanically Interlocked Molecular Rotor" Nature. Manchester M13 9PL. 1255 (2010) • "Hybrid Organic-Inorganic Rotaxanes and Molecular Shuttles" Nature. 553 (2011) • "A Synthetic Small Molecule That Can Walk Down a Track" Nature Chem. 6. When we learn how to build artificial structures that can control and exploit molecular level motion.PL 06 Making the Tiniest Machines Prof David A.rotaxane. 306. United Kingdom (David. http//www. and interface their effects directly with other molecular-level substructures and the outside world. 328. In stark contrast to biology. inducing motion of interlocked components held together by hydrogen bonding or other weak molecular interactions.uk. 445. . 458. 4.net) Over the past few years some of the first examples of synthetic molecular level machines and motors—all be they primitive by biological standards—have been developed . Oxford Road.
Clever. Eur. Han. Dieterich. He. S.  D. The solution and solid state structures. G. M. Chem. Muxin Han. Clever. G. Clever. that both the backbone structure as well as the size of the templating anion inside the central pocket of the interpenetrated doublecages have an effect on the size and hence anion binding capabilities of the outer pockets (Figure c and d). M. M.  J. John. Clever. 2012. In contrast. H. J. 19. David M. Mata. Int. Marina Frank. Georg-August University Göttingen. M.  S. Grohe. G. we could show now. M.de Supramolecular coordination cages are used for the recognition. G. Ed. H. J. Germany. 2114. . 51. Previously. Phys. Wiley-VCH.  G. D. Switchable host-guest systems promise to find application in fields such as uptake & release of molecular cargo. Angew. D. transport and stabilization of small molecules. Pignataro (Ed. H. A. It was found. Freye.). R. R. 2191. G. we show that a photochromic coordination cage based on dithienylethene (DTE) ligands gives us full dynamic and reversible control over uptake and release of the guest [B 12F12]2. 51. Michel. Chem. the reversible electrochemistry and the electrochemical transformation of these new systems will be reported. Chem. Chen. K. 2012.  S. D. Herbst-Irmer. Torras-Galán. John. that the interpenetration principle can be extended onto other functional backbones such as the redox active compounds phenothiazine and anthraquinone when certain design requirements are fulfilled. 2013. Int. 14. 12746. Chem. 2012. Clever. John. Clever. gclever@gwdg. 2013. 2012. R. Freye. Chem. Hey. Phys. in "Molecules at Work". M. Engelhard. 52. Engelhard. Freye. Ed. 1319. Sabrina Freye.  M. Angew. H. Stalke.PL 07 Control over Cavity Size and Shape in Self-Assembled Coordination Cages Guido H. respectively (Figure e). we have reported a dibenzosuberone-based interpenetrated double-cage [Pd4Ligand8] which is capable of allosteric anion binding with a tremendous affinity for the inclusion of two chloride anions in its outer pockets (Figure b).[3-5] Based on this work. M. Ed. B.-S. Stalke. H. B. A. Int. Our current research efforts include the realization of non-trivial cage topologies (Figure a) and the implementation of static and dynamic control over the size and shape of their cavities. Clever. H.by irradiation with UV and white light. Angew. Engelhard Institute of Inorganic Chemistry. Y. John. Chem. 4747. sensing and separation as well as catalysis inside confined molecular environments.
Functional organic solids – design or discovery?
crystalline organic solids, which extends well beyond the area of porous materials.
synthesis and measurement for crystalline organic materials?
 Barrer, R. M.; Shanson, V. H. J. Chem. Soc., Chem. Commun. 1976, 333.
 Mastalerz, M.; Oppel, I. M. Angew. Chem., Int. Ed. 2012, 51, 5252.
 (a) Bushell, A. F. et al., Angew. Chem., Int. Ed. 2013, 52, 1253; (b) Hasell, T. et al., J. Am.
Chem. Soc. 2012, 134, 588.
 Jones, J. T. A. et al., Angew. Chem., Int. Ed. 2011, 50, 749.
 Mitra, T., et al., Nat. Chem., 2013, 5, 247.
 Jansen, M.; Schön, J. C. Angew. Chem., Int. Ed. 2006, 45, 3406.
 Desiraju, G. R. Angew. Chem., Int. Ed. 1995, 34, 2311.
 Jones, J. T. A., et al., Nature 2011, 474, 367.
School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS.
studying the O-GlcNAc protein modification, and to molecular components for glucose sensors.
 E. Klein, M. P. Crump and A. P. Davis, Angew. Chem., Int. Ed., 2005, 44, 298-302. Y. Ferrand, E.
Klein, N. P. Barwell, M. P. Crump, J. Jimenez-Barbero, C. Vicent, G. J. Boons, S. Ingale and A. P.
E. Klein, Y. Ferrand, D. B. Walker, P. R. Brotherhood, C. F. Ke, M. P. Crump and A. P. Davis, Angew.
Howard and J. Chem. 1.1 Particular attractions of LMWGs to the scientific community are the reversible nature of the interactions between the gelator molecules. A.steed@durham.. Foster. 1960. 1037.2 and the application of these kinds of switchable gels as novel media for pharmaceutical crystal growth has also recently been published.ac. A.PL 12 SUPRAMOLECULAR GELS: ORTHOGONAL SELF-ASSEMBLY FAR FROM EQUILIBRIUM Jonathan W. E-mail: jon. Durham DH1 3LE. Steed. O. N. Clarke. Rev. W. J. G. W. UK. Clarke and J. O. M. J. South Road. Steed Department of Chemistry. 2. the wide (essentially unlimited) range of solvents that can be gelled and the possibility of tuning the gels’ behaviour by introducing responsive or switching functionality either as part of the gelator itself or by an external chemical stimulus such as a change in pH. Lloyd. anion and salt-containing gelators based on small-molecule ‘low molecular weight gelators (LMWG). 2010. Gels derived from LMWGs have been proposed in a range of applications and include templation of nanoparticles and nanostructures. 2. 2010. We show how concepts firmly rooted in supramolecular host-guest chemistry and supramolecular self-assembly can be married with the materials science of soft matter in order to utilise a molecular-level understanding of supramolecular chemistry to control and manipulate bulk materials properties. 39. Durham University. namely the use of concepts borrowed from anion host-guest chemistry to control and trigger the materials properties of small molecule (supramolecular) gels.. M. Piepenbrock. drug delivery and wound healing and as crystal growth media. Rev. 3 A picture of carbamazepine crystals growing in a LMWG organogel is shown right. Soc. or addition of molecules or ions that interact with the dynamic gel. M. This presentation focuses on a particular niche of tuneable LMWG chemistry. 3686. G. Lloyd. M. Of recent interest is the emergence of metal-. Nature Chem. J.. L. N. 110. 3. Steed. This ‘evolution’ has been described in a recent review. O. Steed.uk A vast and diverse array of organic compounds and coordination complexes form gels by hierarchical self-assembly either because of hydrophobic effects in water or by more directional interactions such as hydrogen bonding in less polar solvents.-O. Chem. K. 2010. . Piepenbrock.
Barbour.  Dobrzańska. D. L. Gertenbach. 4913. O... New J. L. One of the basic tenets of the solid state is that molecules tend to pack closely. 813. J. Int.  Dobrzańska.. O. New J. Chem. Kleinhans. G. 669. but we have also noted that conventional porosity is not a prerequisite for mass transport in the solid state.. T. Email: ljb@sun. isothermal gas sorption. University of Stellenbosch. Raubenheimer. 2012. Barbour. L. O. Soc. separation and sensing. L. Chem. Lloyd.  Dobrzańska. 45. G.  Jacobs.. O.. D. Aust. J... However. C. L. Stellenbosch. Raubenheimer. Lloyd..  Dobrzańska. T. C. Chem. J.PL 13 Porosity in flexible metal-organic systems L. 573. We have recently discovered several systems that behave in this manner. Barbour. H. L. K. 5856.-A. Barbour. L.ac... K.. 32. South Africa. 31.. to a lesser extent. especially with regard to potentially important applications such as gas storage. Non-conventional use of these techniques has enabled us to gain a deep understanding of the relationship between structure and gas sorption dynamics. J. Am. G. L. –A. 63. J. G. 127. J.  Jacobs. Barbour. Lloyd. 128. Indeed.. Chem. 2010. L. we are specifically interested in forming solvent-templated complexes that do not collapse upon subsequent solvent removal [1-7]. J.. calorimetry and molecular modeling. J. G. 698. J.. L. Am. Well-known systems include zeolites and metal-organic frameworks and.za Over the past decade the study of porous crystalline solids has become highly topical. organic molecular crystals. Chem. Angew. Das.. Ed. Chem. Esterhuysen. thus affording minimal free space at the molecular scale. discrete metal complexes have received little attention as components of porous materials. G. Lloyd. These systems have now been studied using a variety of complementary techniques. including X-ray diffraction. L.. Müller-Nedebock. We are attempting to overcome this tendency by designing simple complexes that cannot pack efficiently without including solvent molecules.. 2006. L. Lloyd. Angew. G. J. Barbour. J. Int. J. 2007.. Barbour. Esterhuysen. O. Ed.. 2006. Chem.J.. some of these structures can be considered to be porous in the conventional sense. 13134. . 51.. 2008..  Dobrzańska. Gertenbach. J. Soc. Barbour Department of Chemistry. H. 2005.
R. 2013. having a metal ion at each vertex of the cube and a bridging ligand spanning each edge. and the solvophobic contribution from the secondary aromatic ring.2]. 2752. acts as a remarkably size. Sheffield S3 7HF. Chem. 48. M. B. Hall. C. Hunter Department of Chemistry. Meijer. Further. R. Whitehead.1039/C3SC50546D) . amides and pyridine N-oxides that contain an H-bond accepting O atom and no more than two aromatic rings. Hunter and M. Turega. Hunter and M.ward@sheffield. 1122.  S. A. A. D. can all be quantified separately.. Ward. 2012. in press (DOI: 10. Chem. Sci. H.d. addition of a second fused aromatic ring adds a consistent 10 kJ/mol to the binding free energy associated with interactions of this unit with the internal walls of the cavity . F. A. Hall. S. D. Whitehead. A. J. Inorg. Commun. M. comparing binding strengths of guests in MeCN to binding strengths in an isostructural host that is water-soluble allows us to quantify the solvophobic contribution to guest bonding of specific substituents on the guests . A. Turega. the additional van der Waals’ contributions from the secondary aromatic ring. UK Email: m. B.PL 14 Host-guest chemistry in a coordination cage: dissection of hydrogen-bonding.  M. Ward. 52. C. Ward. In addition to the H-bonding component. In MeCN the strength of guest bonding correlates linearly with the (H-bond accepting) parameter of the guest’s O atom because of an electrostatic interaction with a set of convergent C–H protons on the interior surface of the cage at a region of high positive electrostatic potential which acts as an H-bond donor site comparable in strength to phenol (see figure) [1. van der Waals’ and solvophobic contributions to guest binding Michael D. Chem. M... 2013. Turega. Whitehead.uk An M8L12 coordination cage with an approximately cubic structure. M. D. Hunter and M. Ward and Christopher A. C. University of Sheffield.ac.  S.and shape-selective host for a family of small organic molecules such as cyclic esters. Haddow. Thus the H-bonding contribution to binding associated with the O atom of the monocyclic H-bond acceptor. Stephenson.
P. Hardie. Angew. 675-685. Harding and M. M. The formation of topologically complicated metallo-assemblies has alsp been observed with a [Pd4L4] “Solomon’s cube”.  J. J. 47. Harding. K. Chem. T. 130. (b) [Ag3L2]3+ metallo-cryptophane. M. while their host functionality imparts specific molecular recognition sites. J. J. Fisher. Harding and M. UK Email: m. Henkelis. J. M. Commun. J. P. Ronson. Hardie. Rizkallah. Int. T. L. J. Vikki Pritchard.K. 6560-6562.P. Ronson. Figure 1c. Am. J. Fisher. J. Chem. Brotin. A. or as triply interlocked catenane cages. Chem. We have recently synthesised a series of [Pd3(bic)3L2]6+ metallo-cryptophanes where bic = bisimidazoylcarbene. Warren. P. Fisher. Rizkallah. J. James J.hardie@leeds. Hardie. Nikki Cookson. 2007. Harding. The self-assembly behaviour and host-guest chemistries of these different metallo-cages will be discussed. 1. University of Leeds. Ronson. 2010. J. Carruthers. can be contained within the cage. 9086-9088. including o-carborane or surfactants. Westcott. E. Inorg. 29502951.  T. Ed. Nature Chemistry. L.PL 15 Metallo-cages and metallo-supramolecular assemblies for guest binding Michaele J. P. (a) (b) (c) Figure 1. (c) [Pd3(bic)3L2]6+ metallocryptophane  T. the smallest of is around 3 nm in diameter. 2008. K. Leeds LS2 9JT. 49. a family of “stella octangula” [Pd6L8]12+ metallo-cages (Figure 1a) can be formed. The pyramidal shape of the ligands gives cages with distinctive “star-burst” shapes or stellated polyhedra. J. Complexes thus formed include crystalline coordination networks and discrete metallo-supramolecular assemblies such as metallo-cages. Hardie. 2011. Tanya K. 212-216 . J. Ronson. a type of self-interlocked cube.j. J. K.ac. P. C.uk A series of pyramidal-shaped ligands based on the cyclotriveratrylene (=CTV) molecular host can synthesised with N-donor or O-donor functionality suitable for binding to transition metal or lanthanide cations. Ronson. L. For example. Soc. Fisher.. Rizkallah. L. Chem. Henkelis. Hardie. Harding. metallo-cages (a) [Pd6L8]12+ stella octangula. Hardie. Julie Fisher School of Chemistry. P. L. P. 2009. 46. Smaller [M3L2]n+ metallo-cryptophanes have been shown to form as the anticipated single cages with large windows (Figure 1b). Flora Thorp-Greenwood. J. These contain significant internal cavities and solution studies show that large neutral or anionic guests. T.
Kingdom of Saudi Arabia. 4700 King Abdullah University of Science and Technology.eddaoudi@kaust. Thuwal 23955-6900. E-mail: mohamed.sa .PL 16 Mohamed Eddaoudi Advanced Membranes and Porous Materials Research Center.edu.
as well as lanthanide oxides. it was possible to illuminate for the first time the mechanisms of milling reactions as they take place. S. Montreal. Canada. First. Honkimäki and R. 2495. Kimber.. Soc. The applications of accelerated aging in the clean synthesis of metal-organic frameworks and low-energy.IL 01 Focusing on self-assembly: minimising the input of energy and solvent in the synthesis of metal-organic architectures Tomislav Friščić Department of Chemistry. diffusion-controlled and catalytically accelerated methodology for the transformation of metal oxides into metal-organic architectures under the conditions mimicking those of normally slow natural mineral "weathering". solvent-free metallurgy will be discussed.and three-dimensional open architectures. Dinnebier. (b) conversion of metal oxides into porous architectures by accelerated aging. Nature Chem.. Figure 1. 41. P. such as solubility. Belenguer. a simple. or solvolysis. W. For our research group. F. 5.  S. has attracted considerable interest of synthetic chemists as a means of achieving cleaner and "greener" routes to molecules and materials. Chem. J.. I. Mottillo. Sci. M. Soc. 66. complexation with solvent. solvent-free chemistry provides an opportunity to investigate the formation of metal-organic architectures directly from metal oxides. Chem. With the aid of this methodology.) found in conventional solution-based syntheses. Friščić. 2012. J. L. including reactions induced or sustained by mechanical force (mechanochemistry). Stein.. 2012. 801 Sherbrooke St. R. Rev. Friščić.  T. the recently developed methodology for real time and in situ monitoring of mechanochemical reactions will be presented. and allows the transformations of diverse transition and main group metal oxides. V. The second part of the presentation will focus on 'accelerated aging". This methodology uses highly penetrating synchrotron X-ray radiation (λ ≈ 0... McGill University. Beldon. 3493. Rev. Halasz.ca Low-solvent or solvent-free reactivity. Adams. S. 413. H3A 0B8. This presentation will highlight our recent explorations of solvent-free chemistry as a means of understanding the assembly and collapse of porous metal-organic frameworks.friscic@mcgill. D. Such reactions also provide an opportunity to explore molecular recognition and self-assembly without the interfering effects of bulk solvents. sulfates etc. 2013. into metal-organic products whose structures can be templated towards two. 41. J. (a) Mechanistic study of mechanochemical formation of a metal organic framework. James et al. E. C.14 Å) for the direct observation of transformations of crystalline substances in a mechanical milling assembly. E-mail: tomislav. without the influence of counterions (nitrates. with resolution in seconds. This solvent-free and low-energy technique provides reactant generality not yet demonstrated in mechanochemical processes. A. 2012. Friščić.  T. Chem.-K. 3. Bučar and T. Cliffe.  M. and observe new intermediate metal-organic phases lasting only seconds or minutes. . A.
Angeles. Day. J. Jones. G. Jones. Day.  A. Southampton. Spackman. Motherwell. . D. Cruz-Cabeza. M.Day@soton. Day. The past few years has seen significant progress in the reliability and scope of methods based on a global exploration of the lattice energy surface. W. 2009. The main target application of these methods has been as a tool to guide solid form selection for pharmaceutical materials. 13033.2].A European Journal. SO17 1BJ. CrystEngComm. J. J. McKinnon.  E. T. trial crystal structures are generated to sample all packing possibilities and these are ranked by their calculated lattice energies.uk The prediction of crystal structure from a chemical diagram alone has been a long-term goal in the field of computational chemistry. G.M. S. University of Southampton. 2007. O. M. J. E. W. A. G. Day. G. 728. M. Byrne. 9. despite the importance of solvent inclusion in the formation of this structure [1. W. W. Day Chemistry. We have since then shown that the same is true for several well-known inclusion hosts: observed host frameworks can be located in amongst the structures generated when considering the host molecule alone . A. unpublished. although these methods are finding applications in a range of areas of crystal engineering. Commun. 2007.. Recent developments of these methods and their applications will be presented . Chem. unpublished. P. 15. Jones. Highfield. where we are investigating the role of guest molecules in stabilizing host frameworks.  F.  A. Our interest in the area of porosity and inclusion behaviour began with the observation that the trigonal form II of the anticonvulsant drug carbamazepine is located by global lattice energy exploration of the pure drug . M. United Kingdom. G. Pyzer-Knapp.ac. Chemistry .IL 02 Global lattice energy exploration for predicting porosity and inclusion behavior in organic molecular crystals Graeme M. Cruz Cabeza. Fabbiani. 1600. L. M. Prospects for the computational screening of molecules for the formation of microporous crystals that are stable to desolvation will also be discussed.
J. Brechin and S. C. (b) S. Soc.. R2 = Me (L2H). W. J. N. Rev. Indeed both organic and metal-organic molecular flasks / containers are well known in the literature. These complexes possess metallic planar hexagonal disc cores and their organic exteriors form double bowl shaped topologies which (due to their crystal packing). Brechin. K. Paterson. Ireland. Sanz. Chem. J. . L. Taylor. 48. Email: Leigh. Meally. Jones and Seán T. Jones. J. 2010. R1 = Br. S. S. P. Ruiz-Molina and D. K. Thallapally.  F. Brechin. Dalton Trans. L. Chem. 2009. K. 5. R2 = Me (L4H)). D. J.. Inglis. Barbour and J. J. G. R2 = Ph (L3H). N. 8 etc)  and their metallocalix[n]arene structural relations . Commun.  (a) S. Dunne. A. P. Coleman. Dalton Trans. T. S. M. 16014-16022. E. J. Atwood. Power. Kealy. 5610-5616. Meally. University Road. Atwood. With these thoughts in mind we present a large family of heptanuclear [M7] (M = Ni(II). Zn(II). 46. 2007. F. 18. 2012.ie Interest in solid-state host materials lie in their potential as (for example) gas storage and separation vessels  and as containers for magnetic nanoparticles towards imaging . 2010. F. Teat. J. R. Imaz. K. P. L.  I. each member comprising pseudo metallocalixarene topologies derived from the Schiff base ligands used in their construction (L1H to L4H in Fig. W. J. (b-e) Examples of Metallocalixarene double bowl complexes to be presented. Int. Power. 2011. R1 = H. Maspoch.  S. 4. M. Chem. McDonald. C. NUI Galway. Mossine. Angew. R1 = Ph. L. Jones. Beavers. E. Karotsis. R2 = Me (L1H). D. P.. McArdle.. Dalgarno. P. 39. M. 36. Chem.IL 03 The Super Bowl: Pseudo Metallocalixarene Heptanuclear Solid State HostGuest Materials Leigh F. (b) J. 7303-7319. Perret and A.. 41. result in the formation of molecular cavities in the solid state. Dalgarno. 2012. R. C. L. Jones. Ed. Examples of both classes are the bowl-like calix[n]arene cyclophanes (n = 3.Jones@nuigalway. 1). 236-245. Commun.. G. McIntosh. Teat.. F. Eur. McDonald. S. S. Meally School of Chemistry. Taylor. Brechin and L. Figure 1 (a) Structure of the Schiff base ligands LxH (x = 1-4) utilised in this work (R1 = H. Hernando. These spaces behave as solid state hosts for guests including charge balancing counter anions and small organic molecules .  (a) S. Galway. E. 47. S. Co(II/III)) complexes. E. 2325-2329. Dalgarno. T. Chem. M. P. 3482-3486. 4809 – 4816. Papaefstathiou. K.
The answer was to grind. . Our first adventures with super paramagnetic iron oxide. It is naturally occurring and is in fact the most magnetic of all the naturally occurring minerals on Earth. SPIO. started with utilising them as magnetic resonance imaging (MRI) contrast agents to non-invasively monitor therapeutic delivery systems in real time. School of Science and Technology.ac.467. NG11 8NS.uk Well it’s not quite rust but it nearly is… Iron oxide comes in a variety of different forms but the one we have been experimenting around with for the last few years is Magnetite.093. transdermal delivery. grid and then grind some more.. (b) 0. (c) 0. Cave. make it paramagnetic or even better.IL 04 Encapsulating nano-rust: From therapeutic vectors to potatoes… Gareth W V Cave Nottingham Trent University.Cave@ntu. (b) (a) (d) (c) TEM image and DLS graph of SPIO nano-particles encapsulated in a monolayer of the drug salicylic acid. So how so how can we take a material as old as the earth and do something new and exciting? In three words. UK. (e) 0. food and drink supplements. the other nice thing is that it is FDA (Food and Drug Administration) approved.5 (2012). W. J. By controlling the size the Magnetite partials we can control its magnetic behaviour and switch it on and off i. super paramagnetic. magnetic yarn and potatoes…  G.e. Nottingham. Gareth.374 mg/mL. Once we nailed that (and patented it) we started to explore the properties of these new materials including their applications in MRI. so the first thing we had to do is come up with a method for coating or capping the SPIO with something that would help solubilise it in water and other solvents. Clifton Lane. it does not dissolve up in water. V. (e) * MRI T2 relaxation for salicylic acid coated SPIO at different concentrations: (a) 0. magnetic hyperthermia. Fe 3O4. like rust. (d) 0. cosmetics. micro arrays.187.280. Pat. V. Br. The problem with SPIO is that. But we soon realised that this was only the tip of the iceberg. showing the uniform size distribution and morphology. “make it nano”. therapeutic vectors. Mundell. GB1204579.
Yu. 28.V. Jeffrey.. Pietrzak M.IL 05 Polymorphism of Ionic Clathrate Hydrates Komarov V. Terekhova I. Variation of host framework type. K. some arbitrariness of anion species incorporation.1.and tetraisoamylammonium (TBA. Podoksenov A. Existence of conformation alternatives for guest species for the same arrangement. and disorder of proton positions in host frameworks. carboxylates. NMR spectroscopy and in silica experiments. Further perspectives of comprehension of ICH structures by contemporary investigation methods are discussed. Possibility of different guest arrangement for the same framework type. Both reasons may be tangled by complex ways of guest species inclusion.2]: 1. Ryzhykov M. a b c Possible periodic (a.2. local water framework rearrangements.E.V.R. 1996.  Yu. PAS 3 Institute of Computational Mathematics and Mathematical Geophysics.1. Udachin. Kireev S.3. typical for ICH of TiAA salts A number of physical reasons can be proposed for this type of polymorphism.Yu.V. SB RAS e-mail: komarov_v_y@ngs. Struct.1 1 Nikolaev Institute of Inorganic Chemistry. Only special features observed for some TBA and TiAA carboxylate hydrates were explained by the other reasons. Dyadin. Manakov A.b) and aperiodic (c) arrangement of 4-compartment cavities in a host framework of the hexagonal type I. The above features are illustrated by X-ray diffraction.1. The most widely investigated are hydrates of tetrabutyl. obtained by wide variety of methods.). J. 6 (23).S.1. SB RAS 2 Institute of Physical Chemistry.1. It may be caused by contradictions of electrostatic and “mechanical” interactions (due to van der Waals interaction).A. 1987.  G. Kuratieva N. Comprehensive Supramolecular Chemistry. Chem. Data on these compounds that we have accumulated in recent years allow us to assert the importance of the second source of polymorphism.A. 2. Rodionova T.1. There is a hierarchy of structural sources of ICH phase diversity considered previously [1. despite the long history of their investigation and large amount of data. . Another possible reason is “incommensurability” of host framework and compartment cavities for guest species allocation.ru Ionic clathrate hydrates (ICH) are classical objects of inclusion chemistry. 394. there is no consensus about ICH structures and phase diversity. Nevertheless. TiAA) salts with singly charged anions (halides. Typically only the first reason was taken into account. 757. 3. etc.A.
University of Twente. Biomol. New J.O. G. 19. Several appropriately functionalized pyrazines were grouped together on a calixarene and their extraction behavior compared with that of the individual pyrazines [vii]. K. Iqbal. 7500 AE Enschede. Verboom. 2013. Huskens. Iqbal. Iqbal. 5443. A. Mohapatra. The Netherlands E-mail: w. 2012. 391. N. P. Verboom. RSC Adv. J. I. Verboom. S. Huskens. Modolo. Nikishkin. R. Diglycolamide-based ionic liquids were prepared. Struijk. were prepared by combining essential parts of different well-known classes of ligands. Chem. [ii] A. W. their extraction behavior turned out to be not as good as that of the original parent ligands [i]. Iqbal. G. W. To possibly overcome this drawback a series of novel pyrazine-based O. 35. Iqbal. New J. 3230. Tetrahedron 2012. W. Verboom. Huskens. 2011. Huskens. 2. 2012. [i] M. However. Huskens.IL 06 Design and Evaluation of Novel Ligands for Nuclear Waste Treatment Willem Verboom Laboratory of Molecular Nanofabrication. Assenmacher. Chem. Godbole. Sypula. P. A. A. [v] P. J. 2048. Mohapatra. W. I. [vii] N. Sengupta.N’. Chem. Modolo. Ansari. K. J.nl Partitioning of actinide (An(III)) / lanthanide (Ln(III)) cations is an important step in nuclear waste treatment. Huskens. Verboom. S. The extraction results clearly showed the positive effect of bringing together ligating sites on a molecular platform. Chem. J. employing a newly developed methodology for palladium-catalyzed phosphorus-carbon coupling of chloropyrazines with various phosphorus pronucleophiles [vi]. 7492. W. Chem. Novel ligands. P. [iii] M. G.N. A. P. 2013.N. Org. Watersoluble TODGA derivatives and tripodal ligands [iv] showed interesting back-extraction properties. 10.O-donor ligands was designed and synthesized. 68. malonamides and glycolamides. 37. A. J. Sypula. Box 217. which utilizes different types of ligands in different processes. New J.N’-Tetraoctyl-3-oxapentanediamide (TODGA) is currently one of the innovativeSANEX reference compounds due to its high distribution ratios for An(III) and Ln(III) from highly acidic media. Verboom. M. Sengupta. K. a sort of hybrids. Huskens. J. J. viz. V. [vi] N. Mohapatra. Nikishkin. W. Mesa+ Institute for Nanotechnology. Wilden. K.verboom@utwente. and even higher extraction of Eu3+ (about 5-10 fold) [v]. 2012. TODGA was pre-organized on tripodal [ii] and calixarene platforms [iii] and the resulting ligands were evaluated for the extraction of various An(III) cations. Wilden. 2591. Eur. J. Modolo. G. They were capable of exceptionally high extraction of trivalent actinide ions. Mohapatra. Many nitrogen-donor extractants are known to lose their complexation ability due to protonation of nitrogen under the highly acidic nuclear waste conditions. M. J. W. S. Ansari. [iv] M. M. 36. . Verboom. such as Am3+. M. 7840.
USA. This presentation will focus upon efforts in our laboratory aimed at engineering crystalline microcavity materials for the highly selective inclusion. factors which may be tunable. Moreover. the kinetics of gas uptake and/or release are slower than in microporous materials and are largely dependent upon molecular and crystalline structure. C2 > C3 or C3 > C4 hydrocarbons. “Gas Confinement and Separations by Non-Porous Organic Crystals”. Crystal packing of a highly stable noble gas-container molecule inclusion compound. M. C. Much less is known. gas enclathration properties. inorganic zeolites. 20057. polymers of intrinsic microporosity.IL 07 Highly Selective Capture and Extreme Confinement of Gases K. Others are capable of confining gases in the solid state at temperatures more than 300°C above their normal boiling points (Figure 1). Such materials may exhibit advantages with respect to selective gas capture.. Figure 1.  New Provisional Patent Application. etc. but do not formally exhibit micropores. Xe > Kr. 2012.967. NW. 37th & O St.g. and in some cases extreme kinetic confinement.edu There is much contemporary interest in the development of new molecule-based materials for gas capture/sequestration. Travis Holman Georgetown University. and intrinsically porous molecules). with emphasis on a diverse family of container compounds . Holman. and efforts in this regard have mainly been directed toward materials that exhibit permanent microporosity (e. sensing. separation. . kth7@georgetown. about the properties of what we refer to as “microcavity materials”—that is. T.. DC. and Kane. filing date: March 23. etc.). Some simple molecular compounds exhibit highly selective (e. metal-organic frameworks. however. 61/614. of various gases. K.g. and tunable. Washington. Serial No. molecule-derived materials that possess molecule-sized microcavities. covalent organic frameworks.
H. Tero. 2663. Nissinen. Org.. as well as previously unknown benzofuran fused resorcinarene derivative . Verboom. K.-R. 2012. During the recent years we have synthesized a series of crown ether functionalized resorcinarene derivatives.  P. 2012. The capacity to bind silver combined with the ability to self-assemble into layers has been utilized in the preparation of Langmuir-Blodgett films. thiacrowns  and varying lower rim alkyl chain lengths . resorcinarene crowns. H. 14. & Biomol. D. M. Nissinen. The structural variation of our series includes.N. 789. 1996. Salorinne. New J. 1798. University of Jyväskylä P. J. Salorinne. Nissinen. Helttunen. N. Salorinne. as well as. A. Org. BOX 35. which showed antibacterial effect against E. Kirsi Salorinne. Reinhoudt. Nissinen. Kaisa Helttunen and Tiia-Riikka Tero Nanoscience Center.  K. P. brought new insights into their self-assembling properties. 20. Lett. 64. Chem. 4211. K. Lehtivuori. M. FINLAND maija. Ihalainen. Nissinen. CrystEngComm.nissinen@jyu..  K. Org. Helttunen. Department of Chemistry.-R. E. 2006. 5473. The resorcinarene crowns have proven to be effective hosts for binding of alkali metal  and silver cations . 40014 JYU. H. Häkkinen. Riikonen. Tetrahedron. 2012.  K. Biomol. 52. 247. Salorinne. Campos Barbosa. and explored their self-assembling properties and properties as cation hosts. Lopez-Acevedo. coli. submitted manuscript. 8. K. 2019. Salorinne. anions and small organic molecules for the part few decades.IL 08 Resorcinarene Crowns: Double Functionalized Supramolecular Receptors Maija Nissinen. M. Chem. Nauha. Chem.  K. O. . Barboza.  K. Nauha.  K. Nissinen. 2012. Tetrahedron. M. Salorinne. Moridi. Suhonen and M. 36. Salorinne... mono. T. W. Timmerman. 2008.O.. Nissinen. M. Shahgaldian and M. 809. 10. M. K. 2009. The possibilities to functionalize their upper and lower rims have further provided means to control their binding properties.  T.and bis-crown derivatives . Chem. Asian J. Tero. E. T. for example. Nissinen.fi Resorcinarenes with the structural features of aromatic cavity and hydrogen bonding hydroxyl groups at the upper rim have been successfully used as supramolecular receptors for cations.
This phenomenon will be illustrated with short movies demonstrating crystal behavior on change of its environment. This property. when combined with sorption in the intermolecular space in the solid state structures of CDs leads to very interesting structures and properties. In the picture below a projection of a tubular structure of gamma-cyclodextrin coordination complex is shown. as listed in the table. Lattice constants: The structure shown in the picture: a = 15. such behavior may be observed only when CD moieties are at equilibrium with a solution of the respective guest and solvent species. orthorhombic The structure before desorption: a = 62. The equilibria are quite sensitive to minor changes of solution chemical composition what may be observed microscopically as morphology changes of the crystalline phases. Kasprzaka 44/52. orthorhombic Temperature of data collection – 100 K.549 Å.02-14-102/09. This work was supported by grant POIG. Poland Cyclodextrins are commonly known as materials having intra-molecular cavity able to accommodate guest species. Novel x-ray structures will also be demonstrated.740. The examples will include cyclodextrin inclusion complexes with organic guest species as well as some brand new structures of cyclodextrin coordination complexes of zinc(II) and cobalt (II) as well as some mixed coordination complexes. 01-224 Warszawa. . The phenomenon of lattice dilation/contraction is characteristic for an ‘organic zeolite’ type structure which is one of the cyclodextrin structural type recently found in our studies. Anna Bielejewska and Iwona Justyniak Institute of Physical Chemistry.591. The structure was obtained by partial desorption of the guest (solvent) species which is accompanied by minor lattice contraction and significant change of the unit cell.419. c = 19.426 Å.461.IL 09 Pseudopolymorphism in Cyclodextrin Solvates Janusz Lipkowski*. b = 33. Polish Academy of Sciences. b = 19. In general.01. c = 33.01.
Cardinal Stefan Wyszynski University in Warsaw. stepped bilayers. Concerning calixarene dihydroxyphosphonic acid. They are well known to self-assemble in layers (mono. Polish Academy of Sciences. The aim of this paper is to present the most frequent molecular assemblies of calixarenes in solid state as well as these which are rare and spectacular. capsules and tubes. there is an apparent constant in self-organization. . Dewajtis 5. Email: ksuwinska@ichf. Many of these are dependent on the chemical character of substituents. Kasprzaka 44/52.g. spheres and other geometrical forms. An extremely wide range of solid-state studies have been undertaken on different types of derivatives. for para-sulphonatocalixarene classical organic clay bilayer systems.and bilayers). Poland.edu. Poland. Calix[n]arenes are aromatic macromolecules that can generate a wide range of derivatives thanks to their easy and selective chemical modifications. capsules and tubes. PL-01 938 Warszawa.pl and Faculty of Biology and Environmental Sciences. zig-zag bilayers. spheres and other geometrical solids have been observed. PL-01 224 Warszawa. the same interpenetrating motif. other are common for different substituents independent of their chemical character. E.IL 10 Self assemblies in calixarene inclusion compounds Kinga Suwinska Institute of Physical Chemistry.
M. A. Rev. 12136. J. C. 49. Phys.. . Guttenplan.  a) A.. M. Commun. 2013. Chem. Miravet & D. Supramolecular gelators or low molecular weight gelators (LMWGs) are a class of small molecules that are capable of gelling a large variety of solvents at low concentrations. In this presentation we describe the characterisation and tuning of gel material behaviours. Escuder. O. D. 2013. yet behave like a solid. M. C.. rheology. Eddleston. F. 2008.  P.  R. B. A. They are interesting as they consist by weight and volume of mostly liquid. B. M. Chem. Gaisford. Ed. 117. Howe. E. The majority of their behaviours relate to the structural properties of the solid matrix . C. Edinburgh. Lloyd Institute of Chemical Sciences.IL 11 Inclusion and Structure: Property Characteristics of Small Molecule Supramolecular Gels Gareth O. Smalley. T. We especially determined the relationship between the crystal  and gel forms where water inclusion is important. P. Buanz. M. P. Int. b) P. In addition. Chem. School of Engineering and Physical Sciences. Smith. K. We shall describe the gelation phenomenon of phenylalanine and the structural properties of its water (hydrogel) and DMSO gel forms in terms of morphology. S. fluorescence and molecular packing. rheology and molecular packing. The gelation by a series of benzene-1. D. 4268. Angew. J.. Phenylalanine is a simple chiral model compound that can be used to describe the characteristics of this class of materials. we will highlight the use of solid solution concepts to form co-gelator materials. 2699. R. Heriot-Watt University. Doggett. K. A. R. Hirst. 2008. hughes.5-triamide (BTA) based aromatic carboxylic acid compounds is also presented . Dastidar. Lloyd. Soc. Chem. A. 47. These colloidal materials consist of a solid continuous matrix within a dispersed liquid phase. W. Harris. J. 8002. Fluorescence variation of the hydrogel materials and the characterisation of the nucleation phenomena of the gelation process utilising rheology is presented.3. United Kingdom. Tan & G. namely stability. 37. We will also show the unique modulation of the swelling/shrinking of the BTA-based metallogel materials utilising coordination inclusion chemistry. Williams.
Asil. J. R.  X. G. In solution. Cambridge. The devices emit red light when a low bias is applied but undergo a hypsochromic shift in emission as the voltage is increased. Friend. Demet Asilb. Yuffa. Tanya K. Chem. The distinct changes in photophysical and rheological properties observed as a result of rearrangement of the polymer system holds potential for use in a variety of sensing. Nitschke. N. iridium(III) and osmium(II).. CB3 OHE. UK b Cavendish Laboratory. Jonathan R. D. 134 (46). University of Cambridge. Nitschke. Christman. earth-scarce elements such as platinum(II). the red polymers undergo a sol-gel transition upon heating to form a yellow gel which shows rapid self-healing behavior. 2012. Fostera. 2011. We report a series of dynamiccovalent metallo-polymers that are readily synthesised by the condensation of linear diamine and dialdehyde subcomponents around copper(I) templates in the presence of bidentate phosphine ligands. The mechanism underlying these apparently disparate responses is deduced to be due to a rearrangement of ligands at the copper centres. a) b) c) ITO/PEDOT/SL-n-mer/ Al ECL Intensity (A. UK jf479@cam. Ronsona. Soc. 133 (9). J. Bell. 19170  X. R. de Hatten. Am . Richard Friendb. Cambridge. A series of dynamic-covalent metallo-polymers (a) show a hypsochromic shift in electroluminescent emission with increasing voltage (b) and the formation of self-healing gels at high temperatures (c). making them part of an increasingly important class of LEC device not dependent on expensive. R. N.ac. University of Cambridge. de Hatten. J.OL 01 Electroluminescence and heat-set gelation in a series of dynamic-covalent metallo-polymers Jonathan A. When fabricated into light-emitting electrochemical cells (LECs) the polymers show electroluminesce. imaging and information storage applications.. supramolecular polymers can reform and reconfigure their structure and properties in response to stimuli. J. CB2 1EW. Asit Patraa. Nitschkea a Department of Chemistry. Am. Xavier de Hattena.) 7-8 V 9V 10-16 V 400 500 600 700 800 900 1000 Wavelength (nm) Figure 1. 3158 . eventually emitting yellow light.uk Unlike conventional polymers which are irreversibly formed. Chem.U. Soc.
Szacilowski et al. and predict. 2010. as well as complexed to a guest metal [5. As the field of computational chemistry has developed. absorption characteristics.j. J.uk The most common supramolecular units present in nature are without a doubt the Porphyrin family of macrocycles. Chem.paterson@hw. 2013. J. are building blocks that have been known and manipulated for nearly a century. Edinburgh. both for linear and non-linear absorption. 9247-9257  L. 2647-2694  A. M. 11818-11828  I. T. This is true even for porphyrins with large substituents. Lopez-Duarte. 2005. and show examples of how computation can be used to investigate. From dye-sensitized solar cells to biological imaging agents and Photodynamic Therapy (PDT).OL 02 A Computational Study of Macrycycles and their Excited States L. in biological environment.ac. 3. EH14 4AS. Chem Rev.3]. the development of new functionals for use in TimeDependent (TD) Density Functional Theory (DFT) has made it possible to investigate both linear and non-linear absorption processes in compounds as large as porphyrins . Paterson. as well as investigations into the relaxation pathways available. R. E. This talk will present the use of TD-DFT to replicate absorption spectra in porphyrinic macrocycles. as well as complexed to guest metals. Further. 6595-6663  L. Therese Bergendahl and Martin J Paterson Institute of Chemical Sciences. Oxford University Press. 1997  K.6]. so has the ability to model the ground state potential energy surfaces and reaction profiles for compounds of the size of porphyrins. Bergendahl. 2024-2027 . 4.  L. This is especially true when it comes to the investigations of compounds with accessible photochemical pathways. Free base porphyrins. Chem Sci. The porphyrinic macrocycle has an intriguing structure that can be tuned in photochemical activity with relative synthetic ease. Bergendahl. 116. RSC Adv. Reeve et al. Phys Chem B. J. Paterson. Porphyrins are the go-to photochemical starting point [2.. This will be done from the viewpoint of PDT applications. M. 2012. When it comes to the excited states of porphyrins. Heriot Watt University. 2013. Rev. 105. Hagfeldt. J. T. Scotland m.Milgrom The Colours of Life: an introduction to the chemistry of porphyrins and related compounds. this talk will go on to describe the methods available for characterisation of excited states of these compounds. 110.
mclellan@hw. the presence of additional co-ligands (e. salicylaldoxime based ligands) in cluster forming reactions has led to markedly different clusters while maintaining the Mn III-TBC motif. Finally.2 Euan K. T.OL 03 TBC bound MnIII: A versatile building block in the construction of polynuclear 3d and 3d-4f cluster systems Ross McLellan. Brechin2 and Scott J. Riccarton. 5002. West Mains Road. K. A. Karotsis. Furthermore.. Brechin. This presentation discusses the versatility of the aforementioned MnIII-TBC building block in the construction of polynuclear clusters. Edinburgh. Edinburgh. 8285. 48. Tetrahedron. J.g. The University of Edinburgh. P. 2013. S. Fantini. EH14 4AS. Angew. S. Scotland. 2009. 69.1 Maria A. Dalgarno and E. P. Palacios. E-mail: r. . Chem. b) Bis-TBC molecule linked at CH2 moiety. Q. S.  G. Carroll. Ngo.  L. Wernsdorfer. Int. UK .uk 2 EaStCHEM School of Chemistry. UK. Heriot-Watt University.ac. K. Systematic studies of reaction conditions and solvents of crystallisation determine the composition and topology of a variety of 3d and 3d-4f clusters. W. The combination of Mn III ions situated within the TBC tetraphenolic cavity has emerged as a particularly common motif (figure 1a). Ed. Hill. Klatt and J. L. Piligkos. J. EH9 3JJ. Dalgarno1 1 Institute of Chemical Sciences. C. Teat. In recent years we have investigated the role of p-tert-Butylcalixarene (TBC) as a suitable organic supporting ligand in polynuclear cluster formation . Scotland. a) b) Figure 1: a) Common MnIII-TBC motif. functionalisation at one methylene bridge of TBC yields a biscalixarene  which is an intriguing new addition to our coordination chemistry library (figure 1b) and has been used to prepare a new Mn8 cluster.
marcus. the PX Scanner has been established: this is for the evaluation of the X-ray diffraction properties of crystals directly in situ in crystallisation plates: whilst the (putative) crystals are still growing in their mother liquor. These include the adaption of graded monochromating / focussing X-ray mirrors to ‘conventional’ fine focus X-ray sources . 10 Mead Road. CCD area detector technology has been considerably improved: for instance with the Eos and Atlas CCD detectors. U.K. Yarnton.OL 04 Advances in X-ray Crystallography Marcus Winter Agilent Technologies UK Ltd. Oxford Industrial Park. these sources achieve X-ray brightnesses considerably higher than is possible using 2 – 3 kW fine focus X-ray tubes. Further advances in X-ray source design are marked by the Mova (Mo) and Nova (Cu) microfocus X-ray sources: whilst operating at low powers (typically 40 – 50 W). rapid read-out and 18-bit dynamic range. Oxfordshire OX5 1QU. .winter@agilent. The much superior dark current (background) and read-out noise characteristics of CCD detectors mean that they considerably outperform the integrating CMOS detector technology. The benefits of these developments in X-ray source and detector technologies and in the CrysAlisPro data-collection and data-analysis software suite will be illustrated through examples from a number of applications. Some applications of the PX Scanner system will be summarised. As a further valuable assistance to the crystallographer. and comparable with rotating anode – type sources. In parallel with X-ray source breakthroughs.com Agilent Technologies (XRD) – formerly Oxford Diffraction. has made some of the most notable advances in X-ray crystallography over recent years.to achieve the high brilliance Enhance Ultra (Cu) X-ray source. The Eos is the highest sensitivity CCD detector which is commercially available – with a gain of 330 electrons per Mo photon.
Hatcher. 1619. Johnson. 2013. K. 8371. Soc. describe photocrystallographic studies on a series of nickel(II) complexes that contain nitro ligands that undergo reversible linkage isomerism. where the photoactivation of a moiety within the crystal leads to a geometric change that alters refractive index of the material. Angew. J. D. and the solid-state offers a unique environment to control these properties as molecules are assembled into nanoscale. Brayshaw. where the colour change is the result of a structural rearrangement within the ordered crystal. . Bath BA2 7AY. discuss recent studies on platinum pincer complexes that show dramatic colour changes upon the introduction of solvent molecules into crystal lattice ii. Raithby.. Woodall and P. C. Warren. S. Chem. R.. S. e-mail p.r. These examples can be considered of crystalline systems that contain only two components. A. H. Edit. Mathew Bryant. Chem. 2011. D. A question to pose for the future is what properties and functions could be generated by the controlled assembly of three or more molecular components and how powerful this technique might become?  M.OL 05 / PL 02 Assembling and Manipulating Molecules to generate Materials with Targeted Properties Paul R. Raithby. E. Robinson University of Bath. Department of Chemistry. Teat. Thomas P. Raithby. R.  L.uk Material properties change and evolve with increasing length scales.ac. Lauren E. Hatcher. As exemplars of the use of a crystalline environment to generate materials that undergo dynamic structural and property changes we will: i. to the crystalline form. A. and this can be modified at the molecular or supramolecular level within a crystalline solid by introducing a second component. upon photoactivation . L. 50. such as a solvent or gas molecule. Stevenson. Ward and P. S. Schiffers. An obvious target property is that of colour. The results will be discussed in terms of the “reaction cavity” within the crystal lattice. Rev. UK.raithby@bath.-Int. 42. S. R. Fuertes. Allan. mesoand macroscopic particles . in the crystalline state. A second property that can be modified within a crystalline environment is refractive index. R. M. J.
1 H NMR and 2D ROESY measurements of various folic acid/cyclodextrin complexes gave comprehensive information about the obtained compounds. These results were supported by data obtained by Electrospray Ion Mass Spectrometry and Ion Mobility Mass Spectrometry.02-14-102/09) . Deficiency of FA is a major cause of the neural tube effects (NTDs) in newborns.OL 06 Native and modified cyclodextrins as molecular receptors for folic acid Magdalena Ceborska. Due to its limited bioavailability the search for “carrier” molecules designed for delivery of folic acid into the human body still remains the hot topic progress. Poland mceborska@ichf. Anna Troć.edu. Mariusz Pietrzak.01. The usage of cyclodextrins as nontoxic encapsulating materials is based on their ability to form inclusion complexes with a wide variety of organic and inorganic compounds. 01-224. Stefania Pawłowska Institute of Physical Chemistry. This research was partly financed by the European Union within the European Regional Development Fund (POIG.pl Folic acid (FA) belongs to the group of vitamin B9 and is essential for human biological processes. The aim of our work was to study a formation of native and modified cyclodextrins complexes with folic acid. Magdalena Zimnicka.01. Kasprzaka 44/52. Warsaw. it is also responsible (among others) for disorders such as megaloblastic anemia.
Scopelliti. i. 3 and 4). Severin. K. Chem. Cage 2. J. Eur. 7106-7115  C. J. Am. Chem. Reactivity studies have shown that it is possible to address the imine bonds selectively as demonstrated by the conversion of a tetrahedral cage into a cylindrical cage via an imine exchange reaction. which can be used for the naked-eye detection of Cs+. 1 and 2) and dodecanuclear cages with huge cavities (e. It was thus possible to obtain hexanuclear cages with a cylindrical shape (e. 55155518. École Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Switzerland. Soc. is able to accommodate large alkali metal cations such as Rb+ and Cs+ in the inside. Riis-Johannessen.ch Large cage structures were obtained by combination of metallasupramolecular chemistry with dynamic covalent chemistry. K. for example.  A.OL 07 Large imine-based cages: synthesis via orthogonal self-assembly and use as receptors for alkali metal ions Clément Schouwey. 133. and small alkali metal cations such as Li+ and Na+ on the outside. The presence of two distinct binding sites results in a surprising selectivity pattern: cage 2 binds preferentially the small Li+ and the large Cs+.2] Our approach is based on three types of building blocks: (arene)RuII complexes. A unique feature of our approach is the fact that the dynamic covalent bonds are formed in an orthogonal fashion. all dodecanuclear and most hexanuclear cages were formed in a highly diastereoselective fashion.1002/chem. 2011. clement. Scopelliti. Chem. K. T. R. R. Int. formyl-substituted hydroxypyridone ligands. 2010. we were able to change the size and the topology of the cages substantially. Angew.201300098. and amine linkers. Granzhan.. 2013. Severin. By variation of the building blocks. Riis-Johannessen. Granzhan.e. Schouwey.[1.  Some of these cages were found to display interesting host-guest chemistry. Ed. C. Severin.. Rosario Scopelliti and Kay Severin Institut des Sciences et Ingénierie Chimiques.g. R.  A.g. the imine bonds are not formed in the first coordination sphere of the metals. Scopelliti. Notably. DOI: 10. . The coordination of Cs+ is associated with a colour change. T..schouwey@epfl. 49. Schouwey.
J. Dalgarno. Dalgarno Institute of Chemical Sciences.3 We will also demonstrate a new method of accessing novel metal-organic porous materials with the use of TM.and metal-directed assembly of pCO2s can be achieved. primarily because of the need to simultaneously control numerous different intermolecular interactions. Chem. Karotsis. through complementary non-covalent interactions. that by using pyridine. 13 (7). Scott J. Heriot-Watt University. surprisingly the p-carboxylatocalix[n]arenes (pCO2s) have not yet been exploited in the formation of coordination polymers (CPs) and metal-organic frameworks (MOFs).Dalgarno@hw. Beavers. Calixarenes have been widely used in these fields of research due to their synthetic accessibility. S. Teat and S. Beavers. J. UK S. P. Dalgarno. J. S. Co2+ and Cd2+. Cholewa.ac. Beavers. S. Teat and S.. G. Steed. 1 However. Int. .4 . P. Fig. C. Chem. Atwood. Commun. . Brechin and S. (1): Bi-nuclear TM pCO2 cluster that assembles into metal-organic nanotubes due to tilt in the constituent building block. John Wiley & Sons. 4205. 2703. Supramolecular Chemistry. K. cavity that can be used in host-guest chemistry and possibility of introducing functionality to the general molecular framework. Cholewa. especially considering that the resulting structures may potentially be tailored so as to present unique host cavities for use in gas sorption and separation (amongst other things). Cholewa. Dalgarno. Teat. pCO2s and various bipyridyl linkers.. 49. Growth Des. W. Cryst. P. . S. M. 2013. J. 3203. P. Edinburgh. . M. chelating ligands and pCO2s. (2): A) Neighbouring interweaving CP chains B) Extended structure showing tilt between CPs formation of nanotubes. a sufficient tilt angle to the metal cluster is invoked. Fig.uk The controlled formation of multi-component nanostructures is a persistent challenge of both supramolecular chemistry and crystal engineering. L. Angew.OL 08 Metal-directed assembly of coordination polymers and molecular capsules Piotr P. J. Ed. J. C. E. forcing nanotube assembly in the solid state. J. 2013.. EH14 4AS. Our group have already demonstrated. M. 2009. In the presentation we will present a rational approach towards the construction of versatile CPs / MOFs from nanoscale panels comprising transition metals such as Mn2+. J. C.2 With the use of pyridine. Kennedy. 2010. 49. a high degree of control over self.
K. For examples of molecular capsules which use cyclometalated corner groups. Soc.5-tricyanobenzene ligand. Int. J. D. EH9 3JJ. Di Censo. 2799-2801. 2009. Ujma. K. 2012. 111. P. M. A.  For a comprehensive review on molecular capsules. 19334–19337. Allouche. Chepelin.. Grätzel. Am. These assemblies possess well-defined internal cavities that promote the ingress of guest molecules so that interesting functions. 2011. Michel. 51. By and large. mononuclear analogues. b) V. J. 4194-4197. Lusby* EaStCHEM School of Chemistry. Elbjeirami. C. Hajra. T. Email: O. O. Here we present the first molecular capsule based on an [Ir(ppy)2]+ unit (ppy = 2phenylatopyridine). X. Rahaman. S. A. Paul J. Paul.Lusby@ed. 47. J..ac. P. such as catalysis or the stabilisation of reactive species may be observed. 131.ed. Coles. Z. Ujma. M. P.. the transition metal ions within these systems have played solely a structural role. P. Scopelliti. homochiral Ir6L4 octahedra where assembled with the tritopic 1. c) O. J. 134. J. Chem. PF6) facilitating the formation of the same octahedral scaffold. West Mains Road. 16398-16400. E. see b) P. Bera. BF4. offering advantages such as predictable. M. Ed. dendrimers and helicates exist in literature. E.. P. Am. J. well-defined coordination preferences and bond strength. ClO4. R.. Mukherjee. transition metals and their complexes often possess many other notable features. Chem. Pitak.uk. J. S. 1319-1329. Stang. Chem. P. Commun. Although several examples of metallocycles. A. B. M. Lusby. L. weakly coordinating ligands can lead to luminescence not present in comparative.OL 09 Photoactive Iridium-Based Supramolecular Capsules Oleg Chepelin. see a) E. W.uk The combination of transition metal ions and geometrically complementary. A. Chem. . S. J. Edinburgh.Chepelin@sms. Jones. Rev. see a) R. J. 2012. S. Chakrabarty. Chandrasekhar. Müller.. Satumtira. The self-assembly process has been demonstrated to be guest template driven with a number of different anions (OTf. M.3. N. Chepelin. However. Baranoff. Nazeeruddin. 6810-6918. J. such as interesting photophysical properties. Pike.  For examples of multinuclear metallosupramolecular assemblies based on an [Ir(ppy)2]+ motif. Soc. Barran. multitopic bridging organic ligands has led to the preparation of numerous molecular capsules and cages. 2011. 51. Slawin. Orselli.ac. Lusby. M. M.  O. Chem. Wu. Omary. J. P. Inorg. in particular polyhedral architectures. Following the development of a method to resolve rac[(Ir(ppy)2Cl)2] into its enantiopure forms. Slawin. University of Edinburgh. Angew. Barran. the use of Ru poly(pyridyl) or cyclometalated Ir complexes as structural components in metallosupramolecular assemblies. Lusby. J. Chem. 2012. remains rare. Z. The King’s Buildings. E. Subsequent experiments have also shown that the self-assembly and stability of these scaffolds are highly dependent on the counterions located within the capsules’ cavity and that an ensemble of cooperative.
In strongly acidic conditions the inclusion complexes with oligomerized adrenaline were obtained due to condensation reaction between adrenaline molecules. odanylyuk@ichf.edu. Slow kinetics of supramolecular self-assembly allows unique insight into host-guest complexation mechanism and enables observation and characterization of individual supramolecular transformation steps. Marquez. 2013.b Volodymyr Sashuka a Institute of Physical Chemistry.  O.. thus. V. 40. The high degree of structural diversity in quite simple host-guest system is interpreted in terms of different non-covalent interactions involved in the assembly process as well as the influence of supramolecular reaction conditions. 2001. 1859..  The crystalline kinetic complex undergoes slow spontaneous dissolution and subsequently recrystallizes as thermodynamic inclusion complex. Ave. which was characterized by X-ray diffraction. Fedin. Poland. b Nikolaev Institute of Inorganic Chemistry. 01-224 Warszawa. to ultimately confirm the predicted two-step complexation model for cucurbituril host-quest systems with organic cations. Nau. Kasprzaka 44/52. Danylyuk. V. The molecular recognition and self-assembly between host cucurbituril and cationic adrenaline as guest lead to kinetic trapping and crystallization of intermediate exclusion complex.  In the case of neutral adrenaline the direct crystallization of inclusion complex with cucurbituril was observed. Int. . Fedin. Commun.pl.a Vladimir P. Siberian Branch of the Russian Academy of Sciences. 3 Acad. Polish Academy of Sciences. 3155.. Sashuk. Ed.  C. W. The isolation and structural characterization of both complexes enabled to reproduce the each step of the inclusion process.OL 10 Supramolecular Host-Guest Assemblies of Cucurbituril: Kinetic Trapping and Phase Transformations Oksana Danylyuk. P. Russian Federation. 600090 Novosibirsk. Chem. Chem. M. 49. Angew. Lavrentiev.
Dalgarno.edu. J. ashkurenko@ichf. Wszelaka-Rylik. that a ‘balance’ between the head groupto-head group interaction forces and the tail-to-tail van der Waals forces depends not only on the length and number of alkyl chains at the lower rim. 2013. Kellermann. para-tert-butyl. P. through medium aromatic stacking or hydrogen bonds to strong metal coordination bonds or electrostatic interactions. Bauer.  M.  G. L. S. but also on the type of substituent at the upper rim and the conformation of calix[n]arene macrocyclic ring. Nevertheless. multiple types of crystal may be present or the system simply becomes reluctant to crystallize. A. Coleman. CrystEngComm. 01 938 Warsaw. S.. Schade. Suwinska. L. Sobolev. Ripmeester.3 1 Institute of Physical Chemistry. A. B. changes in self-assembling mode of non-substituted at the upper rim.  A. B. 47. France 3 Faculty of Biology and Environmental Sciences. W. reversed micelles  etc. Poland. J. Martin.  K. D. 1520. Florent Perret2. Raston. 2865. Angew Chimie Int Ed. N. 2008. CrystEngComm. Poland Crystal engineering is based on the controlled use of intermolecular interactions which can vary from weak.OL 11 Self-assembly of selected (pseudo-)amphiphilic calixarenes in solid state – X-ray diffraction studies Aleksander Shkurenko1. 15. Jebors. Böttcher. Kennedy. M. C.and para-nitro-Oalkylated calixarenes will be discussed. such complex super-structures as bilayers . Antony W. Villeurbanne 69622. Kasprzaka 44/52. I. W. Polish Academy of Sciences. nanocapsules . such a van der Waals interactions or induced dipoles. A. L. But if an approximate balance between different types of intermolecular forces exist in solid. W. 12. K. Wóycickiego 1/3. 47 (31). Leśniewska. . 43 bvd 11 Novembre 1918. It will be shown. were observed in the solid state. D. Angew Chimie Int Ed. micelles . 43. 5616. Self-assembly of amphiphilic calix[n]arenes is much better investigated in liquids than in the solid state. R. 2666. Moudrakovski. C. Coleman2. Cholewa. S. Straver. Obviously it might be expected that the stronger interactions should dominate and control the solid state assembly. Hirsch.  S. In this study. Chem Commun. A. Kinga Suwińska1.pl 2 Université Claude Bernard Lyon 1. Cardinal Stefan Wyszynski University. helical tubes . 2010. McIntosh. nonpredictable packing might occur. Ananchenko. 8766. Ludwig. 2004. Coleman. A. 2011. 01 224 Warsaw.
ul. LMI. 3-bis (4-pyridyl)-propane (1:2 stoichiometry). The resulting supramolecular structures may have potential applications as stabilizers and carriers of biomolecules. 1.a Kinga Suwinska. 69622 Villeurbanne.a and Anthony W.edu. Colemanb a b Institute of Physical Chemistry PAS. The contribution of C–H·∙·∙·∙π interactions in the inclusion complexes formation is of minor importance. . France E-mail: blesniewska@ichf. Poland.3-bis (4-pyridyl)-propane also adapt their conformation to the shape of calixarenes.3-bis(4-pyridyl)-propane.OL 12 Structural characterization of inclusion complexes of parasulfonatocalixarenes Barbara Lesniewska.3-bis(4-pyridyl)propane the inclusion is stabilized by one N–H·∙·∙·∙O hydrogen bond. Additionally. Such packing show similarities to intercalating phenanthroline in DNA and confirm the possibility of using calixarenes as models of enzymes and biomimetics.pl Water-soluble para-sulfonatocalixarenes have a high ability to form complexes with molecules containing nitrogen atoms: 1. In the presented crystal structures structural motifs such as layers. Three-dimensional network of channels which appear in the crystal structures are partially filled with water molecules. Large molecule of para-sulfonatocalixarene may form molecular complex with two or more guest molecules.10phenanthroline. para-Sulfonatocalixarene forms 1:2 complex with phenanthroline. and also as nanoporous materials. Fig. Additionally. 43 bvd 11 novembre. guest molecules with some degrees of freedom like 1. Kasprzaka 44/52. Additional four guest molecules which are not included within macrocyclic cavities form tetrameric stacks which are intercalated between two calixarene molecules.2-bis(4-pyridyl)-ethane and 1. Host-guest complex of para-sulfonatocalixarene with 1. in the complex of para-sulfonatocalixarene with 1. Universit_e Lyon 1 CNRS UMR 5615. columns and capsules are observed. A flexible molecule of this calixarene easily adapts its conformation to the shape of guest molecules. In this paper we report new conformations of para-sulfonatocalixarene which are not described yet in the literature. PL-01 224 Warszawa. The host-guest complexes formed by these compounds are stabilized mainly by π–π interactions between aromatic rings of guest molecules and aromatic rings of calixarene molecules.2-bis (4-pyridyl)-ethane and 1.
Int. Mossine. Soc. Dennis. Kline. C. Deakyne. A. 51. with the advent of the application of complex supramolecular architectures in solution. A. J. we have used solution structures to guide the solid state studies by employing quasi-elastic light scattering. Kumari. S. Atwood. are excellent examples of species that are difficult to crystallize. Solutions structure of fragile supramolecular aggregates. 601 S. A. R.. (b) H. 18102. R. Deakyne. Kumari. E-mail: kumarih@missouri. J. 51. 4] Future studies entail the use of solution conditions and geometries to isolate the supramoelcular aggregates in solid state.65211. A. J. Ed. V. D. Ed. concentration or pH conditions. Kline. 125 Chemistry. 2012.edu. . V. J. C. Paul. 51. Magnetic and Insulin Encapsulation Study of Metal-seamed Organic Nanocaspules.  The results obtained have served as a guide to deduce the relation between solid-state structure and solution geometries. R. Ph. Wycoff. Barnes. Barnes. 2011. Angew. Chem.[3a. L. temperature. L. Deakyne. Wycoff. Dennis. L. Teat.D. Fowler. Atwood University of Missouri. R. Mossine. Schuster. A. Kline. 5086. R. W. S. L. Kumari. C.edu The use of solid-state structural knowledge to aid in the understanding of solution structure and behaviour has served the scientific community well for the past many years. Columbia. L. elastic scattering (small-angle neutron scattering) and diffusion NMR studies. April 2011. Atwood. Kumari. Kumari. solution structure must be evaluated by newer techniques in addition to solid-state models. 133. A. atwoodj@missouri. Atwood. Solution. Angew. Kline. More recently.  (a) H. 8. 2012. J. S. S. C. Atwood. J. N. such as ellipsoidal geometry of copper-seamed Cheptadecylpyrogallolarene hexameric nanocapsule and the tubular architecture of iron-seamed C-methylpyrogallolarene. R. L. Chem. Columbia. College Avenue. J. J.  H. L. Kline. R.OL 13 Investigating solution properties of supramolecular nanoassemblies Harshita Kumari and Jerry L.. Thesis University of Missouri-Columbia (Columbia). L. Atwood. L. However. 2012. Mossine.  (a) H. L. W. The guiding principle in determining the stability of solution structures has been the solvent. A. Angew. 9263. (b) H.  (a) H. Small 2012. Chem. L. Am. V. C. MO. C. 3321. Int. Kumari. Paul. S.. 1452. S. C. Chem.
.  J. Nachtrieb. D. Steed* Department of Chemistry. XIPHOS II. 1016-1019. 1-17. as examples of extensively hydrogen bonded structures which are susceptible to structural distortion upon a change in environment. Series A. K. Goeta. DACs and XIPHOS II have been used to investigate a range of supramolecular solids. Diamond Anvil Cells (DACs). single crystals of some common Active Pharmaceutical Ingredients (APIs) have been screened for changes in crystal structure at elevated pressures. although this construct comes with its own set of drawbacks. E. C. Coome. 2010.Probert. In addition to this. Instrum. having a Ag-Kα generator specifically for samples to be studied at high pressure . provide an efficient and ostensibly simple method for taking single crystal samples to high pressures. Jamieson. 1415-1418.  P.uk High pressure structural studies have seen an increase in interest in recent decades due in large part to improvements in the accessibility of such extreme conditions thanks to advancements in both equipment and methodology. B.ac. C. Rev. J. Lawson and N.. A. Durham University. J. W. Probert. Sci. R. one machine. M. Proceedings of the Royal Society of London. Michell and A. A. W. Newcastle upon Tyne.  M. Bridgman. 43.P 01 Structure of Supramolecular Solids under High Pressure Rachael Lee. J. Durham. 1950.R.. ureas in particular. 203. in data collection and treatment . C. Crystallogr. M. 1959. a descendant of Bridgman’s original opposed anvil cell . Mathematical and Physical Sciences. South Road. Appl. Newcastle University. NE1 7RU Email: rachael. DH1 3LE Department of Chemistry.W. Robertson.lee@durham. Howard. 30. J. Facilities at Durham University have been developed with extreme conditions in mind. A.
ac. Foster. O. T. 1881-1889. 2. Cryst.damodaran@durham. Hamilton.k. Growth Des. These results indicate that tailored Supramolecular gels can acts as templates. 1201-1217. J. Rev.W. Malandain and G. N. A. Nature Chem. and interact with the drug solute potentially to initiate the nucleation of novel polymorphs and bring about new morphologies. The first preparation of hard-to-nucleate polymorphs is an ever present issue and even after the discovery of a range of possible forms it can remain challenging to selectively crystallise the most desirable form chosen for further development. Clarke. Lloyd. DH1 3LE. 2010. 104.P 02 Supramolecular Gels: Versatile Growth Media for Pharmaceutical Polymorphs D. Steed.uk The control of the solid state properties of drug substances is of tremendous importance to the pharmaceutical industry. South Road.. Durham. W.-O. our group has reported a novel polymorph discovery technique involving drug crystal growth in supramolecular organogels . . G. Chem. J. A. M. A. 2006. E-mail: k. Morelli. 2004. Howard and J. Crystal habit modification was observed in metronidazole upon crystallising from gels designed to mimic the drug substance chemical structure. we are exploring the structural correlation between the drug fibrils and pharmaceutical compounds. Pauchet. Coste. Steed Department of Chemistry. 1037-1043. In this work.  L. K. Coquerel. Recently. Piepenbrock.. Hydrogels. S. UK. Durham University. Estroff. A. 6.  M.  J.-J. We have designed gelators based on bis-urea backbone and introduce complementary functional group similar to the target drug with a view to providing a template for epitaxial crystallization. D. Krishna Kumar and J. particularly based on polymers have been used to crystallise a range of substances however the crystallization of molecular organic compounds such as pharmaceuticals from low molecular weight organogels is highly underexplored although Coquerel and coworkers have obtained two polymorphs of the drug (±)-modafinil from a hydrogel medium . M.
Stalke. M.de Self-assembled coordination cages have found applications in fields such as specific selective guest recognition and transportation. Han. Han. G. Grohe. D. and switchable functions such as structural conversion upon guest inclusion  or light-triggered guest binding and release . 2012. J. 2012. John. Clever. H. Kawamura. Inorg. 51. in which all four ligands exhibit reversible interconversion between a conformationally flexible “open-ring” form and a rigid “closed-ring” form under alternating irradiation wavelengths (Figure 1a). G. Our current research interests include the rational design and construction of new coordination cages with shapes beyond the Platonic or Archimedean solids. 51. H. 4747. W. Ed. Y. B. Engelhard. R. Ed. 1319. such as the spherical anion dodecafluorododecaborate [B12F12]2. Stalke. mhan@gwdg. Two systems of our ongoing studies will be presented: (I) By manipulating the coordination denticity and direction of pyridyl ligands based on a dibenzosuberone backbone and Pd2+ ions. This light-driven interconversion of the cages provides us full dynamic and reversible control over the uptake and release of suitable guests. a) Chemical structure of the switching process and b) light-triggered uptake and release of anionic guests of a photochromic coordination cage (inset: X-ray structure of the “open-ring” cage). Georg-August University Göttingen. Clever. M. Dietmar Stalke. K. Shionoya. He. Michel. S. Int.  M. Int. Angew. . Chen. Angew. H. (II) Based on photoswitchable dithienylethene (DTE) units and square-planar-coordinated Pd2+ ions. Guido H. Michael John.P 03 Functional coordination cages: Shape control and light-switchable guest binding Muxin Han. M. D. John. Chem. Göttingen. Germany. Clever Institute of Inorganic Chemistry. we can successfully reduce the symmetry from one cubic cage Pd6L12 into another face-centered square cuboid Pd6L8. unusual topologies . 52. M.  D. which comprises two topologically different and non-interfering sets of Pd(pyridine)4 coordination environments. we were able to obtain a light-triggered photochromic coordination cage system [M2L4]. Chem. Bice He.(Figure 1b). Reent Michel. Chem.  M. Hey. Clever. catalysis and material science.-S. 2013. stabilization of active substances and intermediates. 9574. Freye. G. Figure 1.
2012. M. Chem. Black. K. Ronson. DOI: 10. J. J. J. 1 [Zn9L15(μ-OH)6] (ClO4)12 2 [Fe6L13L23Cl6](ClO4)6 To this end an extended rigid ligand containing a bipyridine binding site was designed and synthesised envisioning the formation of more complex metal-organic architectures. R. 3. Breiner. Department of Chemistry.  T. Am.P 04 A tridentate ligand for the synthesis of diverse metal-organic structures Christopher S. Murase..R. Sci. M.uk The dynamic covalent pyridyl imine motif combined with metal coordination.  M. Am. S. These structures display a diverse range of host-guest chemistry that has been applied to produce systems capable of molecular recognition . Clegg. R. R. Nitschke. Fujita. K. Zn(ClO4)2·6H2O and 4-methoxyaniline produced 1 a twisted helical assembly containing three (Zn3(μ-OH)2) units bridged by five ligands.5'-dicarbaldehyde  produced 2 which comprises of two circular helicates linked by coordination to the three central bipyridine sites of the larger helicate. J. J. Soc. R. Chem. 2476-2490. Soc. S. S. B. 2. Nitschke University of Cambridge. J. 162-164. J. J. J. Smulders. M. The aim is now to increase the range of shapes. Studies are underway to investigate the factors involved in their formation and potential functions derived from their structure. Zarra. Y. CB2 1EW E-mail: csw44@cam. is a powerful tool that has been used in the synthesis of varied metal-organic polyhedra . . and catalysis .. Smulders. Chem. Wood. 785-788. Hristova.ac. The reaction of this ligand.. Nitschke. Further investigations into mixed ligand systems using previously reported [2. sizes and chemical functionalities available in order to increase the functions that can be performed by these systems. Dr Jonathan R. 49. reactivity modulation . Nishijima. Chem. 134. M. Nitschke. J. 2011. Nitschke.1021/ja402084x. Cambridge. 2012. termed “subcomponent self-assembly”. Zarra. M.  Y. Commun. Smulders. P. These structures exhibit complex topology and provide potential binding sites whose shape hints at the possibility of binding DNA or RNA bases. In conclusion we have demonstrated that this long ligand which incorporates multiple geometrically frustrated metal binding sites produces a range of unexpected but highly complex metal-organic structures. The structure contains a hydroxide lined groove with four bound perchlorate anions. 638641. Chem.  M.2'-bipyridine]-5.  T. Lensfield Road. Sci. 2013.
5476. T. CrystEngComm.  T. Nanoscience Center. 10. Salorinne. 4211.P 05 Unusual Benzofuran Resorcinarene . n = 1 5 and 9 11) have previously been shown to form complexes with alkaline and transition metals.Structural and Spectroscopic Properties Tiia-Riikka Tero.and mono-crown ether derivatives with varying alkyl chain lengths (R = CnH(n+1). Nissinen. Lett. Helttunen.a Heli Lehtivuori. P. Häkkinen. E-mail: tiia-riikka. Manuscript in preparation.- In addition. 8. Nissinen. as a fluorescent marker. Biomol. 2006. Riikonen. M. with biologically active acetyl choline. The formed benzofuran ring in the resorcinarene core caused the resorcinarene skeleton to adapt a severely twisted boat conformation. Tero. Org. E. 7. Box 35. Salorinne.O. Finland. Herein. M.O. 14.  K. namely resorcinarene mono-crown benzofuran (MC5Bf). which were studied using NMR spectroscopy and X-ray diffraction.-R. K. Nissinen.fi Resorcinarene bis.b Janne Ihalainenb and Maija Nissinena a Department of Chemistry. Box 35.  K. Crown ether bridging of ethyl tetramethoxy resorcinarene in the presence of a base in DMF produces both resorcinarene mono-crown and bis-crown derivatives but also an intriguing and previously unknown third product. we report the synthesis and unique structural properties of MC5Bf. and the modified resorcinarene core was also observed to show improved fluorescent properties at certain excitation wavelengths compared to the mono-crown derivative indicating a possible use. University of Jyväskylä. Chem. Moridi. Org. P. Salorinne. O. as well as. 40014 JYU. M. 2012. Org. 2019. 2009. Lopez-Acevedo.tero@jyu. P. Lehtivuori. b Department of Biological and Environmental Science. J. 40014 JYU. Salorinne. M.  K. Figure 1. Tero. Chem. Nissinen. University of Jyväskylä. 247. Ihalainen. Nauha. . Shahgaldian.-R.a Kirsi Salorinne. Structure and fluorescence spectrum (solvent: THF) of MC5Bf. Finland. H. K. H. silver complexes of the long alkyl chain derivatives have also been proven to be applicable to form antibacterial coatings. 2012. M. Nanoscience Center. Nissinen. for example. N.  K. Biomol. 1D and 3D steady-state excitation and emission fluorescence spectra were measured in different solvents showing three fluorophores with characteristic fluorescence properties. having benzofuran ring fused into the resorcinarene core (Figure 1).
Angew. [Pd634]·12CF3CO2. 1. Ronson et al.  M. Formation of the M3L2 metallocryptophane. Ronson et al. Inorg. Homo. [Pd3(aux)322]·6BF4. 2 and 3-dimensional coordination polymers. often with a high degree of control. Ligands 1-3 were synthesised from a novel. was achieved through self-assembly of 2 (tris(isonicotinoyl)p-CTG) and cis-protected palladium (II) salts. Ed.  T. The metallocryptophane.uk Cyclotriveratrylene (CTV) is a rigid. 2011. Complexes include capsules and cages.. J. such as o-carborane and sodium dodecyl sulfate. Chem. Hardie. Henkelis et al. In contrast to the previous species.  T. 47.. 212. Quinolyl-derived ligand 3 (tris(2-quinolylmethyl)p-CTG) was seen to form a tetrameric complex with palladium (II) centres... Chem. including gas storage and sequestration. Henkelis et al. which allows for the use of less coordinating solvents.  We report herein the preparation and crystallographic elucidation of a number of architectures.  J. propylated cyclononatriene core. 10657. 9086. The self-assembly of 1 (tris(nicotinoyl)p-CTG) with silver (I) cations results in the formation of a M2L2 dimer. Hardie School of Chemistry. the assembly is flat and formed through clathrate-type behavior and π-π interactions. Nat. however. 349. [Pd628]·12BF4. 6560. cyclotriguaiacylene (CTG) affords ligands that are capable of self-assembling with suitable metal tectons into a wide range of metallo-supramolecular architectures. 516. [Ag212]·2PF6. Int. J. when using nitrogen-based auxiliaries. Michaele J. anion recognition. of increasing complexity. 2011.P 06 Supramolecular Architectures with CTVs: Cryptophanes. Such species highlight interesting properties and applications. Commun. where formation of the M3L2 head-to-head capsule is unfavoured due to sterics. resulted in the formation of a stellated. K. unidirectional channels running through the extended lattice. tris-hydroxy analogue. 46. various 1. Henkelis. Catenanes and Coordination Cages James J. that did not self-sort once formed.  Inokuma et al. 2012. Nat. 2007. solubilising moieties. where the constructs described are not accessible with the parent. K. and catalysis.  J. 2010. cm06jjh@leeds. Chem. based on dual-functionalised ligands bearing secondary. The larger cage was also seen to interact with guests. Soc. UK. Rev. 39. Rational design and functionalisation of the chiral. and topologically nontrivial constructs. Crystal packing results in large. was identified when using a heteroleptic mixture of 1 and its methylated congener. The metallo-cryptophanes formed were highly stable and displayed simple host-guest chemistry in solution. J.. Chem. . Chem. 2009. thus facilitating the formation of discrete assemblies. Nitrogen based auxiliary ligands were unsuitable and thus synthesis of stable metallo-cryptophanes was effected using cis-chelating bis(NHCs) as the kinetically inert auxiliary ligands. 3. such as knots and catenanes. bowl-shaped cavitand with intriguing host-guest capabilities. Degradation of the M3L2 metallocryptophanes.ac. Chem. octahedral coordination cage. 51. University of Leeds. p-CTG.and heteroleptic cage studies were undertaken which highlighted an inherently stable cage.. methylated ligands.
2007. due to the reliability and directionality of known metal organic interactions. J. Ockwig. 2003. K. N. Ma. J. Herbert and Leonard J. H. O'Keeffe. Barbour Department of Chemistry and Polymer Science. Chem. Yaghi. Chem. Yu. Kim. 85. The ring-opening ring-closing photochemically induced isomerisation of thiophene substituted diarylethene systems display both remarkable photochemical conversion as well as durability in the reversibility of the reaction (Scheme). 2004. H. C.  H. Jeong. Yoon. the development of increasingly sophisticated materials capable of selective gaseous uptake or possessing tunable functionality remains high. Y. 126 . Kobatake.-R. Private Bag X1. Ed. McCarthy. P. Zhou. Ishikawa. Chem.  S.za. J. M. Angew. Chae. specifically where porosity can be altered via an external stimulus. . Stellenbosch. Dybtsev. This isomerisation has also been shown to produce rapid shape changes in the solid state. 7602. H. We present our efforts towards the synthesis of diarylethene metal-organic frameworks. South Africa. Am. K. Chem. S. Rowsell. Yaghi. 2005.ac. Matieland. H. 778. C. Long. S. M. Am. A popular approach has been the use of metal organic coordination complexes. M. University of Stellenbosch. Nature. Chun. Tian. and the study of their porosity and photochemically induced transformations. M. 2005. W. 255.-C. 4670. T. L. 446.. Soc. Soc. Balbuena. Muto. H. While many porous systems have been successfully engineered. J. Nature. D. 1791. O. 9376. with widespread academic and industrial research into their properties and production. M. B.P 07 Towards Photoswitchable Thiophene Metal-Organic Frameworks Tia Jacobs. 44. M. J. Takami. 33. Soc. Simon A. Coord. Yang. H. Sculley. N. Email: tj@sun. 423. 127. Kim.. Rev. J.  D. R.-K. Int.. Li. The establishment of porous materials for the storage and separation of gasses represents an important undertaking. S. 2003. Eddaoudi. Irie. J. Kim. 705.  J. Chem. Rev. O. 2011.
Prashant M. but they also aid our understanding of the structureproperty relationships. University of Stellenbosch.ac. Charl X. Most of the reports thus far have involved dimerization or polymerisation of molecules or guest exchange in porous frameworks. .P 08 Role of Single Crystal to Single Crystal Transformations in Crystal Engineering Himanshu Aggarwal. This contribution will highlight recent work involving single-crystal transformations that occur via labile and transient changes in coordination geometry of transition metal based coordination polymers.za Single-crystal to single-crystal transformations have recently received much attention in the field of crystal engineering. Such transformations not only provide insight into the changes taking place within the crystal at the molecular level. there are rare examples of the structural transformations on the host framework initiated by removal of guest or change in physical conditions such as temperature or pressure. E-mail : ha@sun. Barbour* Department of Chemistry and Polymer Science. Bhatt. However. South Africa. Bezuidenhout and Leonard J. Stellenbosch – 7602.
. J. EH14 4AS. Teat. H4L2. Karotsis. We have utilised p-tBu-calixarene (TBC4) and other related calixarenes for the construction of such clusters that possess interesting magnetic properties . Evangelisti. Kennedy. Commun. M. D. S. Soc.. Brechin. Edinburgh. D.  R. S. Karotsis. Chem. which is the first polynuclear lanthanide cluster to be synthesised with TBC4 . A) Homooxacalixarene. Dalgarno. J. 2012. D. 46. A. 12983. In contrast. Fowler. C. Riccarton. S. Brechin and S. S. S.P 09 Oxacalixarenes as Metal Cluster Supports Robyn. K. J. Chem. B) Homodioxacalixarene. R..  S. These structures have been characterised by X-ray crystallography as well as other methods. 48. Evangelisti. 3884. Mono-homooxa-p-tBu-calixarene (H4L1) (figure 1A) and tetrahomodioxa-p-tBu-calixarene (H4L2) (figure 1B) were reacted with copper nitrate and a series of lanthanide salts. UK. supported by three TBC4s. Chem. Fairbairn1 and Scott. Teat. M. Their recent studies have generated. McLellan. . R. M. 8493. Chem. K. McIntosh. Beavers. Beavers. among others a family of enneanuclear CuII tricapped trigonal prismatic clusters. J. J. K. S. and the resulting complexes display interesting binding properties depending on the metal salt employed during synthesis. McIntosh. J. J. Am. that act as versatile anion binding materials depending on the copper salt employed during synthesis .uk Methylene-bridged calixarenes have recently emerged as versatile bowl-shaped ligands for the formation of novel polynuclear metal clusters. M. E. 2010. 1449-1451. 2010. 2012. In all cases the oxacalixarene adopts the cone conformation. Fairbairn. Taylor. A) B) Figure 1.  G. Kennedy. Commun. Dalgarno. the homooxacalixarenes have received limited attention as candidates for complexation studies which is surprising as they possess a more flexible framework than their methylene bridged analogues and contain two different types of binding site with the propensity to incorporate metal ions. This resulted in the formation of three copper and three lanthanide clusters . 48. More recently we have reported the formation of a series of calixarene-supported LnIII6 clusters. Brechin and S. Sanz. M.ac. K. S.. C. Contact email: rf41@hw. Brechin. H4L1. Heriot – Watt University. Dalgarno and E. Two ligands from this family of molecules were synthesised in anticipation of preparing new polynuclear clusters. Dalgarno and E. Scotland. Morales. J. E. 132.  G. E. R. Commun. E. J. Dalgarno1 1 Institute of Chemical Sciences.
J.uk. 2009. As well as provding a coordination site. synthesis and properties of a series of M4L6-type tetrahedral cages based on bis-(pyridyl-triazole) ligands. K. 3418. Mal. 17530. particularly in relation to the functions or properties that they possess. Chem. R. Paul. West Mains Road.  C. both NMR spectroscopy and SQUID measurements have shown that spin-crossover phenomena is exhibited in both solution and the solid state. J. University of Edinburgh. Chem. Int.  M. Symmers. 131. Nitschke. N. Yoshizawa. M. .ac. Rissanen. Over recent years.Lusby@ed.  P. Angew. Paul. J. T.ac. Bergman. K. R. Science 2009. Lusby* EaStCHEM School of Chemistry. K. there has been significant interest in coordination-driven supramolecular cages and capsules. Paul J.uk. and therefore ensembles with modifiable properties (e. Am.g. Ed. as a result of their well-defined cavities. Breiner. G. the kinetically-robust triazole linkage also permits easy access to a range of capsules with different external groups. 324. solubility or bio-targeting features). Routes to similar metallosupramolecular assemblies with substitutionally-inert transition metal ions are also discussed. Brown. In the case of the iron (II) compound (Figure 1). Soc. Edinburgh EH9 3JJ. 48. Klosterman. B.[1–3] Here we will discuss the design. Raymond. J. Fujita. 2009. 1697. The King’s Buildings. Figure 1: Molecular model of Fe4L6 pyridyl-triazole tetrahedron and a plot of χmT vs.P 10 Spin-Crossover ‘Click’ Coordination Capsules Paul R.Symmers@ed. UK.
1 However. . through complementary non-covalent interactions. 49.uk The controlled formation of multi-component nanostructures is a persistent challenge of both supramolecular chemistry and crystal engineering. P. 2703. J. Supramolecular Chemistry. cavity that can be used in host-guest chemistry and possibility of introducing functionality to the general molecular framework. C. M.. especially considering that the resulting structures may potentially be tailored so as to present unique host cavities for use in gas sorption and separation (amongst other things). Beavers. a sufficient tilt angle to the metal cluster is invoked. Dalgarno. S. K. a high degree of control over self. J. (2): A) Neighbouring interweaving CP chains B) Extended structure showing tilt between CPs formation of nanotubes. Our group have already demonstrated. .J. Fig. that by using pyridine. John Wiley & Sons. Scott J. Chem.. Cholewa. Angew. 49. Calixarenes have been widely used in these fields of research due to their synthetic accessibility. Cholewa. J. Co2+ and Cd2+. Chem. C. W. 2009. 2013. In the presentation we will present a rational approach towards the construction of versatile CPs / MOFs from nanoscale panels comprising transition metals such as Mn2+. 3203. 4205. S. J. P. C. . . P. J. Brechin and S. G. M. Cholewa. Ed.2 With the use of pyridine. E. 2010. Fig. Growth Des. Teat and S. Cryst. J. Int.. M.P 11 Metal-directed assembly of coordination polymers and molecular capsules Piotr P. pCO2s and various bipyridyl linkers. Karotsis.3 We will also demonstrate a new method of accessing novel metal-organic porous materials with the use of TM.Dalgarno@hw. Commun. L. Beavers. surprisingly the p-carboxylatocalix[n]arenes (pCO2s) have not yet been exploited in the formation of coordination polymers (CPs) and metal-organic frameworks (MOFs). Dalgarno. chelating ligands and pCO2s. Teat and S. Dalgarno.and metal-directed assembly of pCO2s can be achieved. Heriot-Watt University. Teat. S. Edinburgh. EH14 4AS. forcing nanotube assembly in the solid state. 13 (7). S. (1): Bi-nuclear TM pCO2 cluster that assembles into metal-organic nanotubes due to tilt in the constituent building block. primarily because of the need to simultaneously control numerous different intermolecular interactions.4 . J. 2013. P. Beavers. Steed. Dalgarno Institute of Chemical Sciences.ac. Kennedy. UK S. Atwood.
Marquez. 2013. V. Fedin. Polish Academy of Sciences. 49. Sashuk. Fedin. Kasprzaka 44/52.. thus.  In the case of neutral adrenaline the direct crystallization of inclusion complex with cucurbituril was observed.  C. Chem. 1859. Poland. Siberian Branch of the Russian Academy of Sciences.P 12 Supramolecular Host-Guest Assemblies of Cucurbituril: Kinetic Trapping and Phase Transformations Oksana Danylyuk. 40.  O.pl. 3 Acad. .. 600090 Novosibirsk. W. V. Slow kinetics of supramolecular self-assembly allows unique insight into host-guest complexation mechanism and enables observation and characterization of individual supramolecular transformation steps. Ave. b Nikolaev Institute of Inorganic Chemistry. The isolation and structural characterization of both complexes enabled to reproduce the each step of the inclusion process. odanylyuk@ichf.edu.a Vladimir P..b Volodymyr Sashuka a Institute of Physical Chemistry. Russian Federation. 3155. The high degree of structural diversity in quite simple host-guest system is interpreted in terms of different non-covalent interactions involved in the assembly process as well as the influence of supramolecular reaction conditions. Commun. Danylyuk. The molecular recognition and self-assembly between host cucurbituril and cationic adrenaline as guest lead to kinetic trapping and crystallization of intermediate exclusion complex. Int. Nau. Lavrentiev. Ed. Angew. Chem. 01-224 Warszawa. which was characterized by X-ray diffraction.  The crystalline kinetic complex undergoes slow spontaneous dissolution and subsequently recrystallizes as thermodynamic inclusion complex. In strongly acidic conditions the inclusion complexes with oligomerized adrenaline were obtained due to condensation reaction between adrenaline molecules. P. to ultimately confirm the predicted two-step complexation model for cucurbituril host-quest systems with organic cations. 2001. M.
A series of dynamic-covalent metallo-polymers (a) show a hypsochromic shift in electroluminescent emission with increasing voltage (b) and the formation of self-healing gels at high temperatures (c). Nitschke. J. We report a series of dynamiccovalent metallo-polymers that are readily synthesised by the condensation of linear diamine and dialdehyde subcomponents around copper(I) templates in the presence of bidentate phosphine ligands. 3158 . 2012. Demet Asilb. The distinct changes in photophysical and rheological properties observed as a result of rearrangement of the polymer system holds potential for use in a variety of sensing. D. R. de Hatten. Richard Friendb. Asil. Nitschkea a Department of Chemistry. R.. Tanya K. CB3 OHE. Chem.) 7-8 V 9V 10-16 V 400 500 600 700 800 900 1000 Wavelength (nm) Figure 1. Chem.ac. Cambridge. J. Xavier de Hattena. J. supramolecular polymers can reform and reconfigure their structure and properties in response to stimuli. Bell. J. G. eventually emitting yellow light. the red polymers undergo a sol-gel transition upon heating to form a yellow gel which shows rapid self-healing behavior. UK b Cavendish Laboratory. Yuffa.P 13 Electroluminescence and heat-set gelation in a series of dynamic-covalent metallo-polymers Jonathan A. de Hatten. The mechanism underlying these apparently disparate responses is deduced to be due to a rearrangement of ligands at the copper centres. Nitschke.. 133 (9). 19170  X. In solution. When fabricated into light-emitting electrochemical cells (LECs) the polymers show electroluminesce. b) b) c) ITO/PEDOT/SL-n-mer/ Al ECL Intensity (A. R. imaging and information storage applications. earth-scarce elements such as platinum(II). N.U. Ronsona. 2011. Asit Patraa. The devices emit red light when a low bias is applied but undergo a hypsochromic shift in emission as the voltage is increased. Am .uk Unlike conventional polymers which are irreversibly formed. N. Am. UK jf479@cam. CB2 1EW. Christman. Cambridge. University of Cambridge. iridium(III) and osmium(II). Jonathan R. Soc. Soc. Fostera. Friend. making them part of an increasingly important class of LEC device not dependent on expensive. 134 (46).  X. University of Cambridge.
Katrusiak. Gawroński.za Porous solids such as zeolites. I. The utilization of the fixed geometry of the building blocks in its construction allows full control over its shape and size of its inner cavity. 2000. 65. N. Severin. The structural features of trianglimine have been studied using a variety of analytical methods. The investigated macrocycle was obtained in a [3+3]-cyclocondensation reaction between trans-1. Barbour Department of Chemistry. A. University of Stellenbosch. 65. 7602. E. Org.] J. 5768. M. These features make trianglimine a promising compound for the inclusion of small and medium sized organic molecules and for gases sorbtion.ac. J. which assembles into a microporous pillared structure with isolated 1D channels passing through the inner cavity. Cooper. J. A.2diaminocyclohexane and terephtalic aldehyde with creation of a relatively rigid skeleton. Jelfs. Org. J. [1. Rabeb. Chem. Chem. . Here we report on the cyclic organic host trianglimine . e-mail: agnes@sun. 5768. Kwit. K. metal–organic frameworks and organic polymer frameworks have excited much interest for many years due to their great potential in gas storage/separation and catalysis applications.] M. H. 2000.P 14 Microporous crystals of Trianglimine Agnieszka Janiak and Leonard J. T. Purely molecular porous systems remain more scarce than in the metal−organic area because such discrete molecules tend to pack in the most efficient manner and hence their design is more challenging and unpredictable. Stellenbosch. Hasell. P. [2. Bojdys. South Africa. Kołbon. J.
 W. 2476. J.P 15 Self-assembled Metal-Organic Capsules: Structure and Host-Guest Properties Tanya K. University of Cambridge. J. Meng. J. Int. Nitschke Department of Chemistry. DOI: 10. Topic. N. Figure 1: Examples of self-assembled architectures prepared through subcomponent self-assembly. Nitschke.K. K. R. K. 2013. Chem. Ed. Nitschke. These structures’ selective guest encapsulation properties have led to their application in trapping and stabilising unstable species. . T. Bilbeisi. Black and J. A. Natl. Giri. S. R. 2006. Acad. C.K. Minkkinen. Wenjing Meng. Cambridge CB2 1EW. Ronson. Angew. S. Holstein. Chem. Holstein. tr352@cam. Jonathan R.ac. Ronson and J. Zarra. 103.  R. Eur. the discrimination of chiral guest species and as catalysts and photoreactors. Ronson. USA. Nitschke. P. 49. Lensfield Road. F.uk The study of hollow self-assembled polyhedral metal-organic cages within the wider context of container molecules has been a topic of great interest in recent years.  T. T.. Sci. separation of gases and fullerenes. Commun. Rana A.K. Rissanen and J. Ronson. 19.K.. R. We have reported the formation of a variety of different three-dimensional metal-organic container molecules using subcomponent self-assembly. Chem. Beyeh.201302976. R. A. 17655-17660. which relies upon metal template effects to generate complex structures from simple molecular precursors through the formation of both dynamic-covalent (C=N) and coordinative (N→M) linkages in a single reaction step. We will show how the properties of M4L6 tetrahedra[2-3] can be altered through variation of the subcomponents employed and larger more complex and less symmetric architectures  can be prepared that offer new and useful functionality.1002/anie. 2013. Julian J. Bilbeisi.  T. Ronson and J. Proc. Nitschke. 3374-3382.
Stoichiometry of both diastereomeric complexes is 1:1. Cyclodextrins are macrocyclic carbohydrate compounds. This research was partly financed by the European Union within the European Regional Development Fund (POIG. Institute of Physical Chemistry.01.02-14-102/09) . 01-224.01. Poland mceborska@ichf. The desired compounds were obtained by addition of methanol solution of (-).or (+)-camphor to the water solution of -cyclodextrin (1:1 molar ratio). torus-like shaped consisting of glucopyranose units combined by 1. Both of the crystal structures reveal that one guest molecule is accommodated inside the cavity of -cyclodextrin molecule. the formation of the molecular complexes of -cyclodextrin with (-)-camphor and (+)-camphor is reported.P 16 -cyclodextrin as a Suituble Molecular Container for Camphor Enantiomers Magdalena Ceborska.4-oglycosidic bonds. Kasprzaka 44/52.pl Camphor belongs to the family of terpenoids and exists in two enantiomeric forms. As it undergoes rapid sublimation. its usage is limited. They are widely known for their complexing properties towards large number of inorganic and organic compounds. In the present study. One of the possibilities to decrease the volatility of the compound is the formation of complexes with macrocyclic receptors.edu. Warsaw.
Oxford University Press.ac. M. Rev. T. As the field of computational chemistry has developed.P 17 A Computational Study of Macrycycles and their Excited States L. 2013. When it comes to the excited states of porphyrins. This is especially true when it comes to the investigations of compounds with accessible photochemical pathways. this talk will go on to describe the methods available for characterisation of excited states of these compounds.. both for linear and non-linear absorption. Paterson. 2005. 4.j. the development of new functionals for use in TimeDependent (TD) Density Functional Theory (DFT) has made it possible to investigate both linear and non-linear absorption processes in compounds as large as porphyrins . Further. 116. From dye-sensitized solar cells to biological imaging agents and Photodynamic Therapy (PDT).paterson@hw. 105. J.6]. RSC Adv. J. Heriot Watt University. 2010. R. This is true even for porphyrins with large substituents. Bergendahl. T. The porphyrinic macrocycle has an intriguing structure that can be tuned in photochemical activity with relative synthetic ease. 2013. Chem. E. J. Edinburgh. This will be done from the viewpoint of PDT applications. so has the ability to model the ground state potential energy surfaces and reaction profiles for compounds of the size of porphyrins.3]. 6595-6663  L. Paterson. Reeve et al.  L. 2012. EH14 4AS. absorption characteristics. 3. This talk will present the use of TD-DFT to replicate absorption spectra in porphyrinic macrocycles. and predict. Hagfeldt. Therese Bergendahl and Martin J Paterson Institute of Chemical Sciences. are building blocks that have been known and manipulated for nearly a century. 2647-2694  A. Lopez-Duarte. in biological environment. Porphyrins are the go-to photochemical starting point [2. Bergendahl. 110. Phys Chem B. and show examples of how computation can be used to investigate. 2024-2027 . as well as complexed to guest metals. M. 11818-11828  I. Szacilowski et al.uk The most common supramolecular units present in nature are without a doubt the Porphyrin family of macrocycles. as well as investigations into the relaxation pathways available. Scotland m. Free base porphyrins. 9247-9257  L. 1997  K.Milgrom The Colours of Life: an introduction to the chemistry of porphyrins and related compounds. as well as complexed to a guest metal [5. Chem Sci. J. Chem Rev.
PF6) facilitating the formation of the same octahedral scaffold. However. Slawin.uk. P. J. O. 134. Bera. the transition metal ions within these systems have played solely a structural role. c) O. Lusby* EaStCHEM School of Chemistry. Coles.ac. 2799-2801. 1319-1329.. Following the development of a method to resolve rac[(Ir(ppy)2Cl)2] into its enantiopure forms. . M. multitopic bridging organic ligands has led to the preparation of numerous molecular capsules and cages. E. Slawin. M. X. Barran. J. Mukherjee. such as catalysis or the stabilisation of reactive species may be observed. Omary. W. EH9 3JJ. Di Censo. West Mains Road. such as interesting photophysical properties. Email: O. 2012. Chem. Pike. 16398-16400. R. weakly coordinating ligands can lead to luminescence not present in comparative. For examples of molecular capsules which use cyclometalated corner groups. BF4. b) V. P. Satumtira.ac. Paul J. ClO4. Chem. M. 2011. Inorg.P 18 Photoactive Iridium-Based Supramolecular Capsules Oleg Chepelin. A. Edinburgh. J.  For a comprehensive review on molecular capsules. Here we present the first molecular capsule based on an [Ir(ppy)2]+ unit (ppy = 2phenylatopyridine). L. These assemblies possess well-defined internal cavities that promote the ingress of guest molecules so that interesting functions. Lusby. 2012. S. offering advantages such as predictable. A. Chem. Z. Ujma.  O. J. M. Rahaman. Stang. J. homochiral Ir6L4 octahedra where assembled with the tritopic 1.  For examples of multinuclear metallosupramolecular assemblies based on an [Ir(ppy)2]+ motif. Baranoff. P. Chakrabarty. 47. Chem. Barran. in particular polyhedral architectures. N. Soc. J. 51. 131. 2012. Subsequent experiments have also shown that the self-assembly and stability of these scaffolds are highly dependent on the counterions located within the capsules’ cavity and that an ensemble of cooperative.Chepelin@sms. Hajra. P. K. Allouche. 2011. 4194-4197. By and large. remains rare. A. Chem. S. Chepelin.uk The combination of transition metal ions and geometrically complementary. J. Am.Lusby@ed. the use of Ru poly(pyridyl) or cyclometalated Ir complexes as structural components in metallosupramolecular assemblies. Ed. Soc. dendrimers and helicates exist in literature. 111. P. 51. Rev.. M. Nazeeruddin. Orselli. Angew.. Müller. Scopelliti. Am. S. Commun. transition metals and their complexes often possess many other notable features. see a) R. K. J. Although several examples of metallocycles. J. 6810-6918. Grätzel. Elbjeirami.3. Jones. E. Chem. T... Wu. The self-assembly process has been demonstrated to be guest template driven with a number of different anions (OTf. J. Z. Lusby. P. see a) E. Chandrasekhar. M. C. J. M.ed. P. Pitak. Michel. Lusby. B. J. mononuclear analogues.5-tricyanobenzene ligand.. Chepelin. see b) P. University of Edinburgh. E. A. Int. The King’s Buildings. 19334–19337. Ujma. S. well-defined coordination preferences and bond strength. 2009. D. Paul.
Additionally. The resulting supramolecular structures may have potential applications as stabilizers and carriers of biomolecules.10phenanthroline. 69622 Villeurbanne. ul. The contribution of C–H·∙·∙·∙π interactions in the inclusion complexes formation is of minor importance. Such packing show similarities to intercalating phenanthroline in DNA and confirm the possibility of using calixarenes as models of enzymes and biomimetics.2-bis (4-pyridyl)-ethane and 1. Universit_e Lyon 1 CNRS UMR 5615. Fig. 1. Additional four guest molecules which are not included within macrocyclic cavities form tetrameric stacks which are intercalated between two calixarene molecules. A flexible molecule of this calixarene easily adapts its conformation to the shape of guest molecules. The host-guest complexes formed by these compounds are stabilized mainly by π–π interactions between aromatic rings of guest molecules and aromatic rings of calixarene molecules. In the presented crystal structures structural motifs such as layers. 3-bis (4-pyridyl)-propane (1:2 stoichiometry).edu. para-Sulfonatocalixarene forms 1:2 complex with phenanthroline. Three-dimensional network of channels which appear in the crystal structures are partially filled with water molecules. columns and capsules are observed.a Kinga Suwinska. France E-mail: blesniewska@ichf.3-bis (4-pyridyl)-propane also adapt their conformation to the shape of calixarenes.pl Water-soluble para-sulfonatocalixarenes have a high ability to form complexes with molecules containing nitrogen atoms: 1. Kasprzaka 44/52. PL-01 224 Warszawa. Host-guest complex of para-sulfonatocalixarene with 1. and also as nanoporous materials.2-bis(4-pyridyl)-ethane and 1. Additionally. . LMI. in the complex of para-sulfonatocalixarene with 1. guest molecules with some degrees of freedom like 1. In this paper we report new conformations of para-sulfonatocalixarene which are not described yet in the literature. Colemanb a b Institute of Physical Chemistry PAS.a and Anthony W. Large molecule of para-sulfonatocalixarene may form molecular complex with two or more guest molecules. 43 bvd 11 novembre.3-bis(4-pyridyl)-propane. Poland.3-bis(4-pyridyl)propane the inclusion is stabilized by one N–H·∙·∙·∙O hydrogen bond.P 19 Structural characterization of inclusion complexes of parasulfonatocalixarenes Barbara Lesniewska.
Paul Raithby PL02 / OL05 Dr Tanya Ronson P15 Prof. Enrico Dalcanale PL08 Dr Scott Dalgarno - Dr Krishna Kumar Damodaran P02 Dr Oksana Danylyuk OL10 / P12 Prof. Michaele Hardie PL15 Mr James Henkelis P06 Dr K. Mohamed Eddaoudi PL16 Ms Robyn Fairbairn P09 Dr Jonathan Foster OL01 / P13 Dr Tomislav Friscic IL01 Ms Muxin Han P03 Prof. Leonard Barbour PL13 Ms Therese Bergendahl OL02 / P17 Mr Michael Burke - Dr Gareth Cave IL04 Dr Magdalena Ceborska OL06 / P16 Mr Oleg Chepelin OL09 / P18 Mr Piotr Cholewa OL08 / P11 Prof. Anthony Davis PL11 Mrs Amanda Davis - Dr Graeme Day IL02 Prof. Maija Nissinen IL08 Mr Jonas Nyman - Dr Nicholas Power - Prof. Guido Clever PL07 Dr Andy Cooper PL10 Prof.Index&of&Abstracts& ! Title First name Last name Abstract Mr Himanshu Aggarwal P08 Prof. Alan Rowan PL04 Mrs Carmen Salazar - . Jerry Atwood PL01 Mr David August - Prof. Javier de Mendoza PL05 Prof. David Leigh PL06 Mrs Barbara Leśniewska OL12 / P19 Prof. Mir Wais Hosseini PL09 Dr Tia Jacobs P07 Dr Agnieszka Janiak P14 Dr Leigh Jones IL03 Dr Vladislav Komarov IL05 Dr Harshita Kumari OL13 Dr Marile Landman - Ms Rachael Lee P01 Prof. Janusz Lipkowski IL09 Dr Gareth Lloyd IL11 Dr Paul Lusby - Dr Ruaraidh McIntosh - Dr Ross McLellan OL03 Prof. Travis Holman IL07 Prof.
Bruno Therrien PL03 Prof. Petrus van Rooyen - Dr Willem Verboom IL06 Prof.! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! ! Mr Clément Schouwey OL07 Mr Aleksander Shkurenko OL11 Ms Dhassida Sooksawat - Prof. Jonathan Steed PL12 Prof. Michael Ward PL14 Dr Marcus Winter OL04 Mr Christopher Wood P04 . Kinga Suwinska IL10 Mr Paul Symmers P10 Mrs Tiia-Riikka Tero P05 Prof.
de Prof.uk Dr Paul Lusby University of Edinburgh Paul.ru kumarih@missouri.j.ac.edu Prof.za Dr Leigh Jones leigh.uk Mrs Amanda Davis University of Bristol Dr Graeme Day g. Guido Clever Göttingen University gclever@gwdg.ac.burke@ed.pl Dr Gareth Lloyd Heriot-Watt University g.List&of&Delegates& ! Title First name Last name Affiliation Mr Himanshu Aggarwal ha@sun.ac.dalcanale@unipr.Dalgarno@hw.ac.com Dr Tomislav Friscic McGill University tomislav.hardie@leeds. David Leigh University of Manchester david.k. Mir Wais Hosseini University of Strasbourg hosseini@unistra.ac.friscic@mcgill.ac.fr Dr Tia Jacobs University of Stellenbosch tj@sun.ac.es mohamed.ac.ac.uk Prof. Michaele Hardie University of Leeds m.uk Dr Krishna Kumar Damodaran Durham University k.ac.edu.lloyd@hw.sa komarov_v_y@ngs.foster@gmail.ac.nissinen@jyu.leigh@manchester.ac.ac. Mohamed Eddaoudi University of Southampton Institute of Chemical Research of Catalonia (ICIQ) King Abdullay University of Science and Technology Ms Robyn Fairbairn Heriot-Watt University rf41@hw.uk Dr Ross McLellan Heriot-Watt University R.Davis@bristol.McLellan@hw.fi Mr Jonas Nyman University of Southampton jn1m12@soton. Maija Nissinen University of Jyväskylä maija.ac. Anthony Davis University of Bristol Anthony.ac. SB RAS University of MissouriColumbia Dr Marile Landman University of Pretoria marile.J.cave@ntu.Chepelin@sms. Travis Holman Georgetown University kth7@georgetown.August@sms.ac.uk Mr Michael Burke University of Edinburgh m.edu.uk Mr Piotr Cholewa Heriot-Watt University pc187@hw.ac. Enrico Dalcanale University of Parma enrico.uk Dr K.ac.m.eddaoudi@kaust.uk Dr Oksana Danylyuk Polish Academy of Sciences odanylyuk@mail.uk Prof.edu.edu .uk Dr Gareth Cave Nottingham Trent University gareth.power@lsbu.pl Prof.ac.lipkowski@wp.za Prof.j.za Dr Agnieszka Janiak University of Stellenbosch agnes@sun.uk Prof.ac.o.ed.edu.ac.damodaran@durham.uk AtwoodJ@missouri.it Dr Scott Dalgarno Heriot-Watt University S.uk Mrs Barbara Leśniewska Polish Academy of Sciences blesniewska@ichf.landman@up.uk Dr Nicholas Power London South Bank nicholas.za Ms Rachael Lee Durham University rachy_lee1989@hotmail.Lusby@ed.uk Prof. Janusz Lipkowski Polish Academy of Sciences janusz.ac.uk Dr Jonathan Foster University of Cambridge jona.jones@nuigalway.ac. Jerry Atwood University of Stellenbosch University of MissouriColumbia Email Mr David August University of Edinburgh D.ac.de Dr Andy Cooper University of Liverpool aicooper@liv. Leonard Barbour University of Stellenbosch ljb@sun.com Prof. Javier de Mendoza Prof.uk Mr James Henkelis University of Leeds cm06jjh@leeds.za Ms Therese Bergendahl Heriot-Watt University ltb1@hw.day@soton.pl Prof.ed.pl Mr Oleg Chepelin University of Edinburgh O.ie Dr Vladislav Komarov Dr Harshita Kumari NUI Galway Nikolaev Institute of Inorganic Chemistry.ac.uk Prof.edu jmendoza@iciq.ichf.uk Dr Magdalena Ceborska Polish Academy of Sciences mceborska@ichf.ca Ms Muxin Han Göttingen University mhan@gwdg.uk Dr Ruaraidh McIntosh Heriot-Watt University rm324@hw.ac.
za Dr Willem Verboom University of Twente w.sooksawat@sms.uk Dr Marcus Winter Agilent Technologies marcus.r.uk Prof. Jonathan Steed Durham University jon.ru.uk Prof. Paul Raithby University of Bath p.uk Dr Tanya Ronson University of Cambridge tr352@cam.University ! Prof.ward@sheffield.steed@durham.rowan@science. Michael Ward University of Sheffield m.ac.ac.uk Mrs Tiia-Riikka Tero University of Jyväskylä tiia-riikka.d.tero@jyu. Bruno Therrien University of Neuchatel bruno. Alan Rowan a.ed.ac.edu.ac.uk clement.ch Prof.raithby@bath.pl Ms Dhassida Sooksawat University of Edinburgh d.ac.therrien@unine.ac.ac.ch .nl Prof.schouwey@epfl.uk Prof.nl Mrs Carmen Salazar Mr Clément Schouwey University of Njimegen Institute of Chemical Research of Catalonia (ICIQ) Ecole Polytechnique Fédérale de Lausanne Mr Aleksander Shkurenko Polish Academy of Sciences ashkurenko@ichf.symmers@ed.pl Mr Paul Symmers University of Edinburgh paul.com Mr Christopher Wood University of Cambridge csw44@cam.fi Prof. Kinga Suwinska Polish Academy of Sciences ksuwinska@ichf.verboom@utwente.ac.winter@agilent. Petrus van Rooyen University of Pretoria phvr@up.edu.

References: V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V. 
 V.