bluuebunny/crossref_metadata_2025_split huggingface dataset:
ChemInform Abstract: 1,4‐DITHIO‐β‐THREOFURANOSIDES BY INTRAMOLECULAR CYCLIZATION OF DITHIANE THREOSES
Authors: THIEM J. , WESSEL H.‐P. 
Published: April 2016

AbstractBei der intramolekularen Cyclisierung der D‐Threose‐dithiane (I) bzw. (VI) erfolgt ausschließliche Bildung der β‐Anomeren von 7‐Halogenpropyl‐l ,4‐dithio‐threofuranosiden.
ChemInform Abstract: SYNTHESIS OF NUCLEIC ACID BASE FUNCTIONALIZED β‐CYCLODEXTRINS: THE NUCLEOSIDE ANALOG
Authors: NAGAI K. , KONDO H. , TSURUZOE N. , HAYAKAWA K. , KANEMATSU K. 
Published: April 2016

AbstractDas Mercapto‐β‐cyclodextrin (I) wird mit den Halogenpropylderivaten (II) von Nucleotidbasen zu den Verbindungen (III) umgesetzt.
ChemInform Abstract: PALLADIUM(0)‐CATALYZED CONVERSION OF α‐ACETYLENIC EPOXIDES INTO α‐ALLENIC ALCOHOLS. NOVEL ROUTE TO (.+‐.)‐2,3‐OCTADIENE‐5,7‐DIYN‐1‐OL, A METABOLITE FROM FUNGUS CORTINELLUS BERKELEYANUS
Authors: KLEIJN H. , MEIJER J. , OVERBEEK G. C. , VERMEER P. 
Published: April 2016

AbstractDie Epoxide (I) lassen sich in Gegenwart von Pd(0) durch Umsetzen mit den Organometallverbindungen (II) in die Alkohole (III) überführen, die als Trimethylsilylether (IV) rein isoliert werden.
ChemInform Abstract: MAGNETISM IN MIXED HEUSLER ALLOYS NICKEL‐COPPER‐MANGANESE‐TIN ((NI1‐XCUX)2MNSN)
Authors: UHL E. 
Published: April 2016

AbstractQuaternäre, durch Erhitzen von Elementgemengen dargestellte Heus1er‐Legierungen der Zusammensetzung (Ni1‐x‐ Cux), MnSn mit x: 0‐1 sind alle einphasig mit L2, ‐Struktur.
ChemInform Abstract: EFFECT OF THE CRYSTAL FIELD ON THE PARAMAGNETIC SUSCEPTIBILITY AND ITS ANISOTROPY FOR NEODYMIUM COMPOUNDS
Authors: CARO P. , BEAURY L. , TESTE DE SAGEY G. , CHAMINADE J.‐P. , ARIDE J. , POUCHARD M. 
Published: April 2016

AbstractDurch Interpretation der optischen Absorptionsspektren der Verbindungen NdCl3 , NdOCl, NdF3 und NdAlO3 werden die Wellenvektoren als normierte Summe von ISLJM; ) ‐Vektoren für jedes Kramers‐Dublett erhalten.
ChemInform Abstract: KINETICS OF THE ELEMENTARY STEPS OF THE HYDROGEN ELECTRODE REACTION ON PALLADIUM IN ACIDIC SOLUTION
Authors: ENYO M. 
Published: April 2016

AbstractKinetische Parameter wie die Austauschstromdichten und Aktivierungswärmen der wesentlichen Schritte der H‐Elektrodenreaktion an Pd werden aus den galvanostatischen Überspannungstransienten (Anstieg und Abfall) abgeleitet.
ChemInform Abstract: AMMONIA SYNTHESIS ON OSMIUM POWDER AND HYDROGENATION OF PREADSORBED NITROGEN FROM 100 TO 500°C
Authors: RAMBEAU G. , JORTI A. , AMARIGLIO H. 
Published: April 2016

AbstractDie kinetische Analyse der NH3‐Synthese über Os‐Pulver führt zu dem Geschwindigkeitsgesetz: r = kPNz ‐P;,′2°C (1 + KPNHa)".
ChemInform Abstract: NONISOTHERMAL STUDIES OF CERIUM(IV) OXIDE‐ALKALI PERSULFATE BINARY SYSTEMS
Authors: IGAL J. R. , JASIM F. 
Published: April 2016

AbstractDas thermische Verhalten der Systeme CeO2 ‐M2S2 O8 (M: Na, K) wird bei den Reaktandenverhältnissen 1:6, 1:3, 2:3, 1:1 und 2: l untersucht (TG und DTA).
ChemInform Abstract: GENERATION OF 2‐(TRIMETHYLSILOXY)ALLYL CATIONS AND THEIR REACTIONS WITH 1,3‐DIENES. CHANGE IN MECHANISM OF 3 + 4 → 7 CYCLOADDITION WITH SOLVENT
Authors: SHIMIZU N. , TANAKA M. , TSUNO Y. 
Published: April 2016

AbstractAus den Trimethylsilyloxy‐allylchloriden (I), (V), (IX) werden mit AgClO4 entsprechende Silyloxy‐allyl‐ Kationen, z.B. (XIII) [aus (Ia)], erzeugt, die in Nitromethan z.B. mit Furan (II) unter Bildung der Addukte (III)+(IV) bzw. (VI) [neben (VIb)‐(VIe) auch die Isomeren (VII) bzw. (VIII)] bzw. (X) [neben (Xb), (Xc) auch die Isomeren (XI) bzw. (XII)] reagieren (Diskussion des Reaktionsmechanismus).
ChemInform Abstract: CHARACTERISTIC BEHAVIOR OF N‐(PHENYLSULFONYL)BENZOHYDRAZONOYL AZIDE. BASE‐INDUCED DECOMPOSITION TO BENZONITRILE AND CYCLIZATION TO A TETRAZOLE
Authors: ITO S. , TANAKA Y. , KAKEHI A. 
Published: April 2016

AbstractDas Azidosulfonylhydrazon (IV) wird mit Triethylamin (III) zu Benzonitril (I) und Phenylsulfinsäure (II) gespalten, bei der Thermolyse cyclisiert (IV) zum Sulfonylaminotetrazol (V); (II) disproportioniert zu Benzolsulfonsäure (VI) und Diphenyldisulfid (VII).
ChemInform Abstract: NEW METHODS FOR ALKALOID SYNTHESIS: α‐ACYLAMINO RADICAL CYCLIZATIONS
Authors: HART D. J. , TSAI Y.‐M. 
Published: April 2016

AbstractEin neuer Syntheseweg für Indolizine und Pyrrolizine wird aufgezeigt: Das Thiophenol (Ilc), zugänglich aus dem Imid (I) über die Stufen (IIa) und (IIb) liefert bei der Behandlung mit Tributyl‐Sn‐hydrid und AIBN, vermutlich über das α‐Acylamino‐Radikal (III), ein Gemisch der Lactame (IId) + (IVa) + (IVb) + (V).
ChemInform Abstract: ALKYLATION OF PHENYLAZOFLUOROOLEFINS
Authors: PLETNEV S. I. , BARGAMOVA M. D. , KNUNYANTS I. L. 
Published: April 2016

AbstractUnter der Einwirkung von Cäsium‐ fluorid dimerisieren die Phenylazofluorolefine (I) zu (II).
ChemInform Abstract: OXIDATIVE BENZOIN REACTIONS
Authors: CASTELLS J. , PUJOL F. , LLITJOS H. , MORENO‐MANAS M. 
Published: April 2016

AbstractDurch die Thiazole (IV) katalysierte Reaktion der Aldehyde (I) mit den Alkoholen (II), die überwiegend auch als Lösungsmittel eingesetzt werden, in Gegenwart von Triethylamin als Base und Nitrobenzol (IIIa) als Oxidationsmittel führt zu den Estern (V); als Nebenprodukte fallen Azo‐ und Azoxybenzole an.
ChemInform Abstract: RING OPENING OF EPOXIDES BY HYDROXYUREAS: SYNTHESIS OF β‐UREIDOXY ALCOHOLS
Authors: EL MESLOUHI H. , PETRUS C. 
Published: April 2016

AbstractDie basenkatalysierte Öffnung von Epoxiden (I) durch (II) und sein Phenylderivat (VI) stellt eine neue Synthesemethode fürß‐Ureidoxyalkohole und Ureidoxydiole dar.
ChemInform Abstract: SOME SULFONYL DERIVATIVES OF CAMPHOR, N‐PHENYLSUCCINIMIDE, 2‐AMINOPHENOL AND SUBSTITUTED BENZOIC ACIDS
Authors: CREMLYN R. , BURRELL K. , FISH K. , HOUGH I. , MASON D. 
Published: April 2016

AbstractDie Reaktion des fCamphersulfonylazids (I) mit Triphenylphosphin (II) liefert das Iminophosphoran (III).
ChemInform Abstract: SYNTHESIS AND HYPOGLYCEMIC ACTIVITY OF PHENYLALKYLOXIRANECARBOXYLIC ACID DERIVATIVES
Authors: EISTETTER K. , WOLF H. P. O. 
Published: April 2016

AbstractAus den Phenylalkylhalogeniden (I) und Malonsäurediethylester (II) erhält man die alkylierten Malonsäureester (III), die über die Monoester (IV) und Methylenderivate (V) in die Oxirane (VI) umgewandelt werden.
ChemInform Abstract: MAMMARY TUMOR INHIBITING EFFECT OF 3,3′‐DIACETOXY‐α,β‐DIALKYLSTILBENES AND OF RELATED STILBENE OXIDES
Authors: SCHNEIDER M. R. , SCHOENENBERGER H. + , MICHEL R. T. , FORTMEYER H. P. 
Published: April 2016

AbstractDie Dialkylstilbene (I) ergeben die Diacetoxy‐dialkylstilbene (II) und weiter die Epoxide (III).
ChemInform Abstract: THE REACTIONS OF NITRILE IMINES WITH AMINO‐ AND OXO‐SUBSTITUTED AZOLES
Authors: ELFAHHAM H. A. , SADEK K. U. , ELGEMELE G. E. H. , ELNAGDI M. H. 
Published: April 2016

AbstractDie Umsetzung des Phenylhydrazons (II) mit den Pyrazolen (III) liefert die Pyrazolotriazole (I) oder die Pyrazolopyrazole (IV); das Aminopyrazolon (V) und (II) ergeben das Amidinopyrazolon (VI).
ChemInform Abstract: AZA‐CLAISEN REARRANGEMENTS IN THE 2‐ALLYLOXY SUBSTITUTED OXAZOLE SYSTEM
Authors: PADWA A. , COHEN L. A. 
Published: April 2016

Abstract2‐Ally1oxy‐4,5‐diphenyl‐oxazol (II) entsteht aus der 2‐Chlorverbindung mit Alkoholat.
ChemInform Abstract: NUCLEOPHILIC ATTACK ON 2,1‐BENZISOTHIAZOLIUM SALTS
Authors: MCKINNON D. M. , DUNCAN K. A. , MILLAR L. M. 
Published: April 2016

AbstractBeim Behandeln des Benzothiazoliumsalzes (Ia) mit Triethylamin und Aufarbeiten des Produkts mit HCl/HZO entstehen infolge einer Dismutation des durch einen nucleophilen Angriff des Wassers auf den Heteroring von (Ia) gebildeten Reaktionsprodukts der Aldehyd (II) und das Thion (III), wobei ein S‐Atom zwischen den Molekülen transferiert wird.
ChemInform Abstract: SILICON IN SYNTHESIS. 14. (METHOXY(TRIMETHYLSILYL)METHYL)LITHIUM. A NEW REAGENT FOR CARBONYL HOMOLOGATION
Authors: MAGNUS P. , ROY G. 
Published: April 2016

AbstractBehandelt man das durch Umsetzung von (I) mit Namethanolat in siedendem Methanol erhältliche Methoxymethylsilan (II) in THF bei ‐78°C mit sek.‐Butyllithium, so bildet sich das Titellithiumreagenz (III).
ChemInform Abstract: Einfluß von Aminhydrochloriden auf den Ablauf der Reaktion des Tetra‐alkyl‐diamido‐trimethylsilyl‐phosphits mit Acetylchlorid.
Authors: GIRFANOVA YU. N. , BATYEVA E. S. , PUDOVIK A. N. 
Published: April 2016

AbstractBei der Umsetzung des Phosphits (I) mit Acetylchlorid (II) entsteht das Phosphonat (III) neben wenig Chlorphosphit (V) (III:V = 95:5).
ChemInform Abstract: SYNTHESIS OF SUBSTITUTED N‐((PHOSPHONYL)METHYL)‐2‐IMIDAZOLIDINONES AND N‐((PHOSPHONYL)METHYL)‐2‐PYRROLIDINONE
Authors: MIKROYANNIDIS J. A. 
Published: April 2016

AbstractDie Umsetzung der Irnidazolidinone (I) mit den Aldehyden (II) und den Phosphorigsäureestern (III) liefert je nach Molverhältnis die Monophosphonsäureester (IV) oder die Bisphosphonsäureester (V); analog wird aus Pyrrolidon (VI) der Phosphonsäureester (VII) erhalten.
ChemInform Abstract: MIXED CHLORINATED ESTERS OF DIALKYL PHOSPHATES AND SOME OF THEIR BIOLOGICAL PROPERTIES
Authors: ARBUZOV B. A. , ZOROASTROVA V. M. , NEKLESOVA I. D. , KUDRINA M. A. , MOLODYKH ZH. V. , TUDRII G. A. 
Published: April 2016

AbstractDie auf dem im Formelschema gezeigten Weg zugänglichen β,7‐Di‐ chlorpropyl‐Ester (IV) von Alkylphosphorsäuren, sowie die Verbindungen (VI) und (VII), für die keine präparativen Angaben gemacht sind, werden auf fungicide Wirkung gegenüber Trichoghyton rubrum, Trich.
ChemInform Abstract: REACTION OF TRIMETHYL PHOSPHITE WITH 2,5‐BIS‐(CARBOMETHOXY)‐3,4‐DIPHENYLCYCLOPENTADIENONE
Authors: ARBUZOV B. A. , FUZHENKOVA A. V. , ROZHKOVA N. F. 
Published: April 2016

AbstractBei der Umsetzung des Cyclopentadienonderivates (I) mit Trimethylphosphit (II) entsteht als Hauptprodukt die Verbindung (III).
ChemInform Abstract: PHOSPHAZENE BOND IN SOME NEW IMINOPHOSPHOLANES. DIVERSITY OF THE REACTION BEHAVIOR
Authors: MARRE M. R. , SANCHEZ M. , BRAZIER J. F. , WOLF R. , BELLAN J. 
Published: April 2016

AbstractDie P(III)‐Verbindungen (I), (IV), (VI) bzw. (VIII), dargestellt aus Phosphinen und entsprechenden Dialkoholen, Aminoalkoholen oder Diaminen, reagieren mit Aziden zu den Titelverbindungen (III), (V), (VII) und (IX) (Ausb. nur für Beispielreaktionen angegeben).
ChemInform Abstract: SYNTHESIS OF CYCLIC SECONDARY AMINOPHOSPHINES
Authors: NIECKE E. , NICKLOWEIT‐LUEKE A. + , RUEGER R. + 
Published: April 2016

AbstractDie Umsetzung des trisilylierten Diaminophosphans (I) mit Butyllithium (II) und dem Dichlorsilan (III) liefert das Tetrasilyldiaminophosphan (IV), aus dem bei der Vakuumpyrolyse unter Abspaltung von Trimethylchlorsilan (VI) das Diazaphosphasilacyclobutan (V) entsteht.
ChemInform Abstract: “MERCAPTAN‐TAIL” PORPHYRINS: SYNTHETIC ANALOGS FOR THE ACTIVE SITE OF CYTOCHROME P‐450
Authors: COLLMAN J. P. , GROH S. E. 
Published: April 2016

AbstractDie Porphyrine (IV) und (VI), in denen die o‐Aminogruppe in eine Alkylund Arylmercaptan‐Gruppe enthaltendes Säureamid umgewandelt wurde, werden auf den aufgezeichneten Reaktionswegen aus den meso‐Porphyrinen (I) dargestellt.
ChemInform Abstract: “OPEN‐FACE” MACROBICYCLES AS TUNABLE BINUCLEATING LIGANDS. DESIGN, SYNTHESIS AND DICOPPER(II) COMPLEXES
Authors: MARTIN A. E. , BULKOWSKI J. E. 
Published: April 2016

AbstractDie Darstellung des Makrobicyclus (IVc) erfolgt wie aufgezeichnet in mehreren Stufen ausgehend vom Na‐Salz (I) des Triamins, das durch Umsetzung von N‐Tosylaziridin mit monotosyliertem Ethylendiamin und anschließender Benzoylierung erhalten wird.
ChemInform Abstract: Higher Isoprenoids. Part 13. Partial Syntheses from Cycloartenol, Cyclolaudenol. Part 5. Transformation of Cyclolaudenol (I) to 30‐Norcyclolaudenone (IX).
Authors: DESAI M. C. , CHAWLA H. P. S. , DEV S. 
Published: April 2016

AbstractDie Durchführung der im Titel genannten Synthese wird beschrieben.
ChemInform Abstract: LIPOPHILIC 5′‐ALKYL PHOSPHATE ESTERS OF 1‐β‐D‐ARABINOFURANOSYLCYTOSINE AND ITS N4‐ACYL AND 2,2′‐ANHYDRO‐3′‐O‐ACYL DERIVATIVES AS POTENTIAL PRODRUGS
Authors: ROSOWSKY A. , KIM S.‐H. , ROSS J. , WICK M. M. 
Published: April 2016

AbstractDas Arabinofuranosylcytosin (I) wird in die Alkylphosphate (II) umgewandelt.
Time aware genetic algorithm for forest fire propagation prediction: exploiting multi‐core platforms
Authors: Artés Tomàs , Cencerrado Andrés , Cortés Ana , Margalef Tomàs 
Published: April 2016

SummaryForest fire propagation prediction is a crucial issue when fighting these hazards as efficiently as possible. Several propagation models have been developed and integrated in computer simulators. Such models require a set of input parameters that, in some cases, are difficult to know or even estimate precisely beforehand. Therefore, a calibration technique based on genetic algorithm (GA) was introduced to reduce the uncertainty in input parameters values and improve the accuracy of the predictions. Such a technique requires the execution of a set of simulations and several iterations of the process to calibrate the values of the input parameters. To reduce the execution time of this calibration stage, an Message Passing Interface master/worker scheme was developed to distribute the simulations of one iteration among the worker processes. However, the execution time of each simulation varies drastically depending on the particular input parameters used, provoking a significant load imbalance. To overcome this imbalance and reduce execution time to operational requirements, core allocation policies have been developed. These policies are based on execution time estimation and classification of simulations according to the estimated execution time. Then, multicore capabilities of the current systems are applied to devote more resources (cores) to the longest simulations reducing the load imbalance. These simulations that are estimated as taking too long, even when many resources are devoted to them, require especial consideration. So, a generation time limit has been introduced, and three different strategies have been designed considering individuals that exceed the generation execution time limit. In the first one, the longest individuals are replaced before starting the execution with shorter individuals (Time Aware Core allocation with replacement). In the second one, these individuals are executed, but when the generation limit is reached, the individuals still executing are killed (Time Aware Core allocation without replacement). In the third one, all the individuals are executed normally, and when the generation time limit is reached, the GA is applied considering the individuals that have finished their executions, while the individuals still executing are allowed to continue running and are considered by the GA when they finish. The three strategies have been tested in real scenarios, and the results show these policies significantly improve the calibration accuracy within the superimposed deadlines. © 2016 The Authors.Concurrency and Computation: Practice and ExperiencePublished by John Wiley & Sons Ltd.
Elucidation of the Key Role of [Ru(bpy)3]2+ in Photocatalyzed RAFT Polymerization
Authors: Christmann Julien , Ibrahim Ahmad , Charlot Vincent , Croutxé‐Barghorn Céline , Ley Christian , Allonas Xavier 
Published: April 2016

AbstractPhotocatalysis reactions using [RuII(bpy)3]2+ were studied on the example of visible‐light‐sensitized reversible addition–fragmentation chain transfer (RAFT) polymerization. Although both photoinduced electron‐ and energy‐transfer mechanisms are able to describe this interaction, no definitive experimental proof has been presented so far. This paper investigates the actual mechanism governing this reaction. A set of RAFT agents was selected, their redox potentials measured by cyclic voltammetry, and relaxed triplet energies calculated by quantum mechanics. Gibbs free‐energy values were calculated for both electron‐ and energy‐transfer mechanisms. Quenching rate constants were determined by laser flash photolysis. The results undoubtedly evidence the involvement of a photoinduced energy‐transfer reaction. Controlled photopolymerization experiments are discussed in the light of the primary photochemical process and photodissociation ability of RAFT agent triplet states.
Behavior of Halogen Bonds of the Y−X⋅⋅⋅π Type (X, Y=F, Cl, Br, I) in the Benzene π System, Elucidated by Using a Quantum Theory of Atoms in Molecules Dual‐Functional Analysis
Authors: Sugibayashi Yuji , Hayashi Satoko , Nakanishi Waro 
Published: April 2016

AbstractThe nature of halogen bonds of the Y−X‐✶‐π(C6H6) type (X, Y=F, Cl, Br, and I) have been elucidated by using the quantum theory of atoms in molecules (QTAIM) dual‐functional analysis (QTAIM‐DFA), which we proposed recently. Asterisks (✶) emphasize the presence of bond‐critical points (BCPs) in the interactions in question. Total electron energy densities,Hb(rc), are plotted versusHb(rc)−Vb(rc)/2 [=(ħ2/8m)∇2ρb(rc)] for the interactions in QTAIM‐DFA, in whichVb(rc) are potential energy densities at the BCPs. Data for perturbed structures around fully optimized structures were used for the plots, in addition to those of the fully optimized ones. The plots were analyzed by using the polar (R,θ) coordinate for the data of fully optimized structures with (θp,κp) for those that contained the perturbed structures;θpcorresponds to the tangent line of the plot andκpis the curvature. Whereas (R,θ) corresponds to the static nature, (θp,κp) represents the dynamic nature of the interactions. All interactions in Y−X‐✶‐π(C6H6) are classified by pure closed‐shell interactions and characterized to have vdW nature, except for Y−I‐✶‐π(C6H6) (Y=F, Cl, Br) and F−Br‐✶‐π(C6H6), which have typical hydrogen‐bond nature without covalency. I−I‐✶‐π(C6H6) has a borderline nature between the two. Y−F‐✶‐π(C6H6) (Y=Br, I) were optimized as bent forms, in which Y‐✶‐π interactions were detected. The Y‐✶‐π interactions in the bent forms are predicted to be substantially weaker than those in the linear F−Y‐✶‐π(C6H6) forms.
A Three‐Step Method for the Deposition of Large Cuboids of Organic–Inorganic Perovskite and Application in Solar Cells
Authors: Shahbazi Saeed , Malekshahi Byranvand Mahdi , Tajabadi Fariba , Afshar Shahrara , Taghavinia Nima 
Published: April 2016

AbstractA three‐step method for the deposition of CH3NH3PbI3 perovskite films with a high crystalline structure and large cuboid overlayer morphology is reported. The method includes PbI2 deposition, which is followed by dipping into a solution of C4H9NH3I (BAI) and (BA)2PbI4 perovskite formation. In the final step, the poorly thermodynamically stable (BA)2PbI4 phase converts into the more stable CH3NH3PbI3 perovskite by dipping into a solution of CH3NH3I. The final product is characterized by XRD, SEM, UV/Vis, and photoluminescence analysis methods. The experimental results indicate that the prepared perovskite has cuboids with high crystallinity and large sizes (up to 1 μm), as confirmed by XRD and SEM data. Photovoltaic investigations show that the three‐step method results in higher solar cell efficiency (15 % enhancement in efficiency) with a better reproducibility than the conventional two‐step deposition method.
Mixed‐Halide CH3NH3PbI3−xXx (X=Cl, Br, I) Perovskites: Vapor‐Assisted Solution Deposition and Application as Solar Cell Absorbers
Authors: Sedighi Rahime , Tajabadi Fariba , Shahbazi Saeed , Gholipour Somayeh , Taghavinia Nima 
Published: April 2016

AbstractThere have been recent reports on the formation of single‐halide perovskites, CH3NH3PbX3 (X=Cl, Br, I), by means of vapor‐assisted solution processing. Herein, the successful formation of mixed‐halide perovskites (CH3NH3PbI3−xXx) by means of a vapor‐assisted solution method at ambient atmosphere is reported. The perovskite films are synthesized by exposing PbI2 film to CH3NH3X (X=I, Br, or Cl) vapor. The prepared perovskite films have uniform surfaces with good coverage, as confirmed by SEM images. The inclusion of chlorine and bromine into the structure leads to a lower temperature and shorter reaction time for optimum perovskite film formation. In the case of CH3NH3PbI3−xClx, the optimum reaction temperature is reduced to 100 °C, and the resulting phases are CH3NH3PbI3 (with trace Cl) and CH3NH3PbCl3 with a ratio of about 2:1. In the case of CH3NH3PbI3−xBrx, single‐phase CH3NH3PbI2Br is formed in a considerably shorter reaction time than that of CH3NH3PbI3. The mesostructured perovskite solar cells based on CH3NH3PbI3 films show the best optimal power conversion efficiency of 13.5 %, whereas for CH3NH3PbI3−xClx and CH3NH3PbI3−xBrx the best recorded efficiencies are 11.6 and 10.5 %, respectively.
Janus all‐cis‐1,2,3,4,5,6‐Hexafluorocyclohexane: A Molecular Motif for Aggregation‐Induced Enhanced Polarization
Authors: Pratik Saied Md , Nijamudheen Abdulrahiman , Datta Ayan 
Published: April 2016

AbstractRecently synthesized all‐cis‐1,2,3,4,5,6‐hexafluorocyclohexane is the least stable among all possible configurational isomers of 1,2,3,4,5,6‐hexafluorocyclohexane. This molecule has a remarkably large dipole moment (6.2 D) as well as high facial polarization. Solid‐state, dispersion‐corrected DFT (DFT‐D3) calculations are performed on the crystalline phase of all‐cis‐1,2,3,4,5,6‐ hexafluorocyclohexane, which reveal that dispersion interactions play a crucial role in its stabilization. A number of thermodynamically favorable orientations of dimers, trimers and tetramers are demonstrated for this molecule. Parallel‐stacked aggregates, from dimers to higher‐order aggregates, which are absent in the crystal, are found to be thermodynamically most favorable due to the presence of strong short‐range C−H⋅⋅⋅F−C intermolecular hydrogen‐bonding networks. Because of their cooperative nature, binding energies, dipole moments, and polarizations per molecule increase from monomer to tetramer, whereas the HOMO–LUMO gaps follow the opposite trend. Based on the DFT‐D3 calculations, it is proposed that this parallel‐stacked arrangement can be further extended to prepare stable a 1D crystal such that a large dipole moment and macroscopic polarizations can arise, which might be useful in designing electronic and nonlinear optical devices. Because the molecule has conformational flexibility, the potential energy surface is investigated for ring flipping and the effects of fluorine substitution are studied by comparing the barrier with respect to cyclohexane and all‐cis‐1,2,3‐trifluorocyclohexane.
Heavy‐Atom Labeled Transmembrane β‐Peptides: Synthesis, CD‐Spectroscopy, and X‐ray Diffraction Studies in Model Lipid Multilayer
Authors: Rost Ulrike , Xu Yihui , Salditt Tim , Diederichsen Ulf 
Published: April 2016

AbstractTransmembrane β‐peptides are promising candidates for the design of well‐controlled membrane anchors in lipid membranes. Here, we present the synthesis of transmembrane β‐peptides with and without tryptophan anchors, as well as a novel iodine‐labeled d‐β3‐amino acid. By using one or more of the heavy‐atom labeled amino acids as markers, the orientation of the helical peptide was inferred based on the electron‐density profile determined by X‐ray reflectivity. The β‐peptides were synthesized through manual Fmoc‐based solid‐phase peptide synthesis (SPPS) and reconstituted in unilamellar vesicles forming a right‐handed 314‐helix secondary structure, as shown by circular dichroism spectroscopy. We then integrated the β‐peptide into solid‐supported membrane stacks and carried out X‐ray reflectivity and grazing incidence small‐angle X‐ray scattering to determine the β‐peptide orientation and its effect on the membrane bilayers. These β‐peptides adopt a well‐ordered transmembrane motif in the solid‐supported model membrane, maintaining the basic structure of the original bilayer with some distinct alterations. Notably, the helical tilt angle, which accommodates the positive hydrophobic mismatch, induces a tilt of the acyl chains. The tilted chains, in turn, lead to a membrane thinning effect.