bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: Structural Phase Transition in the S=1/2 Kagome System Cs2ZrCu3F12 and a Comparison to the Valence‐Bond‐Solid Phase in Rb2SnCu3F12.
Authors: Reisinger Sandra A. , Tang Chiu C. , Thompson Stephan P. , Morrison Finlay D. , Lightfoot Philip
Published: November 2011

The crystal structure of the title system is determined at 295 and 125 K by single crystal XRD.
ChemInform Abstract: Thermodynamics of Hydrogen Desorption from NaMgH3 and Its Application as a Solar Heat Storage Medium.
Authors: Sheppard Drew A. , Paskevicius Mark , Buckley Craig E.
Published: November 2011

NaMgH3 is synthesized by cryomilling (77 K) of NaH and MgH2 followed by annealing at 300 °C under 50 bar H2.
ChemInform Abstract: Rh‐Doped SrTiO3 Photocatalyst Electrode Showing Cathodic Photocurrent for Water Splitting under Visible‐Light Irradiation.
Authors: Iwashina Katsuya , Kudo Akihiko
Published: November 2011

The title photocatalyst is prepared by pasting SrTiO3:Rh powder onto a transparent indium tin oxide electrode.
ChemInform Abstract: Crystal Structure of [Al4(OH)6(H2O)12] [Al(H2O)6]2Br12: A New Polyaluminum Compound.
Authors: Sun Zhong , Wang Hui , Feng Huijun , Zhang Ying , Du Shuangyan
Published: November 2011

Single crystals of the title compound are obtained from an aqueous solution containing AlBr3 and Al powder (75 °C, 24 h).
ChemInform Abstract: Germanium/Phosphorus Cage Compounds with Germanium in Three Different Oxidation States.
Authors: Almstaetter Stefan , Balazs Gabor , Bodensteiner Michael , Scheer Manfred
Published: November 2011

The new mixed‐valence Ge/P cage compounds Ge7(P(tBu))4Cl6 (II) and Ge8(P(tBu))4Br6 (IV) are synthesized using monolithiated phosphines and divalent Ge halides.
ChemInform Abstract: LiSr2[TaN3]F — A Single Chain Nitridotantalate.
Authors: Pust Philipp , Schnick Wolfgang
Published: November 2011

The title compound is obtained as a byproduct from the reaction of Sr, LiN3, AlF3, and Eu(NH2)2 in a Li metal flux (wall reaction with theTa ampule, 900 °C, 24 h).
ChemInform Abstract: Neptunium Thiophosphate Chemistry: Intermediate Behavior Between Uranium and Plutonium.
Authors: Jin Geng Bang , Skanthakumar S. , Haire Richard G. , Soderholm L. , Ibers James A.
Published: November 2011

Black crystals of (III), (IV), (VI), and (VIII) are synthesized by solid state reactions and their structures are determined by single crystal XRD.
ChemInform Abstract: An Elegant Room Temperature Procedure for the Precise Control of Composition in the Cu—S System.
Authors: Kumar Prashant , Nagarajan R.
Published: November 2011

Cu2S is prepared by decomposition of [Cu(thiourea)3]Cl in en at room temperature (12 h).
ChemInform Abstract: Highly Stereoselective Titanium‐Mediated Aldol Reactions from Chiral α‐Silyloxy Ketones. A Reliable Tool for the Synthesis of Natural Products.
Authors: Esteve Judit , Jimenez Carme , Nebot Joaquim , Velasco Javier , Romea Pedro , Urpi Felix
Published: November 2011

The influence of substitution pattern of α‐siloxy ketones on the reactivity in Ti‐mediated aldol reactions is studied.
ChemInform Abstract: Enantiospecific Bromonium Ion Generation and Intramolecular Capture: A Model System for Asymmetric Bromonium Ion‐Induced Polyene Cyclizations.
Authors: Braddock D. Christopher , Marklew Jared S. , Thomas Alexander J. F.
Published: November 2011

Enantioenriched bromohydrin derivatives (I) and (III) undergo an enantiospecific and regioselective cyclization on treatment with TfOH.
ChemInform Abstract: Crown Ether Complex Cation Ionic Liquids: Preparation and Applications in Organic Reactions.
Authors: Song Yingying , Jing Huanwang , Li Bo , Bai Dongsheng
Published: November 2011

Various 18‐crown‐6 and 15‐crown‐5 salts are applied as catalysts and ionic solvents in the Michael addition of alkenes and nucleophiles, Henry reaction of nitromethane with aldehydes, Knoevenagel reaction of malonitrile with aromatic aldehydes.
ChemInform Abstract: Platinum‐Catalyzed Diastereoselective Intramolecular Coupling of Allyl Halides and Hydrazones.
Authors: Hong Jong‐Tai , Jang Hye‐Young
Published: November 2011

The method renders possible a highly stereoselective access to cis‐substituted pyrrolidines and trans‐substituted cyclopentanes.
ChemInform Abstract: Gold‐Catalyzed Oxidative Cyclization of 1,5‐Enynes Using External Oxidants.
Authors: Vasu Dhananjayan , Hung Hsiao‐Hua , Bhunia Sabyasachi , Gawade Sagar Ashok , Das Arindam , Liu Rai‐Shung
Published: November 2011

Gold‐catalyzed oxidative cyclization of o‐(aminoalkynyl)styrenes (I) and (III) in the presence of methylquinoline N‐oxide provides access towards indenecarboxamides (II) and (IV) via oxidation of the alkynyl C‐2 carbon.
ChemInform Abstract: Synthesis of New Pyrazole and Triazole Derivatives Containing a Saturated γ‐Lactone Ring.
Authors: Tokmadzhyan G. G.
Published: November 2011

Molecules containing both γ‐lactone and pyrazole or triazole rings are synthesized in a straightforward fashion.
ChemInform Abstract: Copper‐Mediated Trifluoromethylation of Arylboronic Acids by Trifluoromethyl Sulfonium Salts.
Authors: Zhang Cheng‐Pan , Cai Ji , Zhou Chang‐Bing , Wang Xiao‐Ping , Zheng Xing , Gu Yu‐Cheng , Xiao Ji‐Chang
Published: November 2011

The synthesis of compounds (III) in the ligand‐free title reaction depends on the choice of the base.
ChemInform Abstract: Room‐Temperature Rh‐Catalyzed Asymmetric 1,4‐Addition of Arylboronic Acids to Maleimides and Enones in the Presence of CF3‐Substituted MeOBIPHEP Analogues.
Authors: Le Boucher d'Herouville Florent , Millet Anthony , Scalone Michelangelo , Michelet Veronique
Published: November 2011

Both enantiomers of phosphines (I) efficiently promote the title process.
ChemInform Abstract: Enantioselective Nitroaldol Reaction Catalyzed by Chiral C1‐Tetrahydro‐1,1′‐bisisoquinoline—Copper(I) Complexes.
Authors: Ji Yao Qiong , Qi Gao , Judeh Zaher M. A.
Published: November 2011

Aromatic and aliphatic aldehydes react smoothly with nitromethane to give the corresponding β‐nitroalcohols (III) in high yields and enantioselectivities.
ChemInform Abstract: Silver Triflate Catalyzed Cyclopropenation of Internal Alkynes with Donor‐/Acceptor‐Substituted Diazo Compounds.
Authors: Briones John F. , Davies Huw M. L.
Published: November 2011

Only trace amounts of cyclopropenes are obtained when silver salts of more tightly bound counterions are used as catalyst.
ChemInform Abstract: Synthesis of gem‐Difluorinated Cyclopropanes and Cyclopropenes: Trifluoromethyltrimethylsilane as a Difluorocarbene Source.
Authors: Wang Fei , Luo Tao , Hu Jinbo , Wang Ying , Krishnan Hema S. , Jog Parag V. , Ganesh Somesh K. , Prakash G. K. Surya , Olah George A.
Published: November 2011

The Ruppert—Prakash reagent Me3Si—CF3 is an efficient source of difluorocarbene which is generated by sodium iodide or tetrabutylammonium difluorotriphenylsilicate as the initiator.
ChemInform Abstract: Thermally Induced Cycloadditions of Donor/Acceptor Carbenes.
Authors: Ovalles Stephanie R. , Hansen Joern H. , Davies Huw M. L.
Published: November 2011

Many reactions proceed in higher yields than the previously described rhodium‐catalyzed ones, but only electron‐rich substituents cause high diastereoselectivities.
ChemInform Abstract: Chiral Propargyl Alcohols via the Enantioselective Addition of Terminal Di‐ and Triynes to Aldehydes.
Authors: Graham Erin R. , Tykwinski Rik R.
Published: November 2011

The products are useful synthons for triazoles such as (IX).
ChemInform Abstract: Nickel‐Catalyzed Cross‐Coupling of Primary Alkyl Halides with Phenylethynyl‐ and Trimethylsilylethynyllithium Reagents.
Authors: Xu Guoqiang , Li Xiaoyan , Sun Hongjian
Published: November 2011

Compared to known methods, the use of a moisture‐stable pincer complex makes this process to proceed at milder conditions (room temperature) in shorter times.
ChemInform Abstract: Rhodium‐Catalyzed anti‐Markovnikov Addition of Secondary Amines to Arylacetylenes at Room Temperature.
Authors: Sakai Kazunori , Kochi Takuya , Kakiuchi Fumitoshi
Published: November 2011

The title reaction affords (E)‐enamines, if terminal alkynes are used.
ChemInform Abstract: Highly Regioselective Intermolecular Hydroacylations of Enamides with Salicylaldehydes.
Authors: Zhang Hui‐Jun , Bolm Carsten
Published: November 2011

It is assumed that the phenolic hydroxyl of the salicylaldehydes serves as a directing group, since no reaction is observed with benzaldehyde.
ChemInform Abstract: Asymmetric Propargylation of Ketones Using Allenylboronates Catalyzed by Chiral Biphenols.
Authors: Barnett David S. , Schaus Scott E.
Published: November 2011

Various acyclic ketones react under microwave‐assisted and solvent‐free conditions to afford propargylic alcohols.
ChemInform Abstract: Asymmetric Fluoroallylboration of Aldehydes.
Authors: Ramachandran P. Veeraraghavan , Tafelska‐Kaczmarek Agnieszka , Sakavuyi Kaumba
Published: November 2011

A novel chiral difluoroallylboronate (I) is applied to the reaction with various aromatic and aliphatic aldehydes affording α‐gem‐difluorohomoallyl alcohols.
ChemInform Abstract: Electrochemically Induced Titanocene‐Mediated Reductive Opening of Epoxides.
Authors: Nikitin Oleg M. , Magdesieva Tatiana V.
Published: November 2011

Electrocatalytic opening of styrene oxides (I) furnishing the corresponding primary alcohols (II) is accomplished using electrochemically reduced titanocene dichloride as catalyst, TmsCl as reagent for Ti‐O bond cleavage and 1,4‐cyclohexadiene as H‐atom donor to prevent side reactions.
ChemInform Abstract: Regio‐ and Stereoselective Preparation of Highly Substituted Tertiary Homoallylic Alcohols.
Authors: Takeda Takeshi , Wasa Hideki , Tsubouchi Akira
Published: November 2011

α‐(Benzyldimethylsilyl)allylic sulfides undergo a titanocene(II)‐promoted reaction with ketones to give δ‐silylhomoallylic alcohols with high regio‐ and stereoselectivity.
ChemInform Abstract: Organocatalyzed Regio‐ and Enantioselective Allylic Trifluoromethylation of Morita—Baylis—Hillman Adducts Using Ruppert—Prakash Reagent.
Authors: Furukawa Tatsuya , Nishimine Takayuki , Tokunaga Etsuko , Hasegawa Kimiko , Shiro Motoo , Shibata Norio
Published: November 2011

The method can be applied to a broad spectrum of substrates.
ChemInform Abstract: Lewis Base Catalyzed Enantioselective Allylic Hydroxylation of Morita—Baylis—Hillman Carbonates with Water.
Authors: Zhu Bo , Yan Lin , Pan Yuanhang , Lee Richmond , Liu Hongjun , Han Zhiqiang , Huang Kuo‐Wei , Tan Choon‐Hong , Jiang Zhiyong
Published: November 2011

It provides a new and efficient approach to chiral Morita—Baylis—Hillman alcohols.
ChemInform Abstract: Practical Synthesis of Amides from Alkynyl Bromides, Amines, and Water.
Authors: Chen Zheng‐Wang , Jiang Huan‐Feng , Pan Xiao‐Yan , He Zai‐Jun
Published: November 2011

Reaction of alkynyl bromides (I) and (IV) with primary or secondary amines (II) and (V) in aqueous solution provides an efficient access towards carboxylic amides in good yields.
ChemInform Abstract: Palladium/NHC‐Catalyzed Tandem Benzylic Oxidation/Oxidative Esterification of Benzylic Alcohols with Phenols.
Authors: Luo Fang , Pan Changduo , Cheng Jiang , Chen Fan
Published: November 2011

Title tandem benzylic oxidation—oxidative esterification represents a novel efficient access towards aryl benzoates (III) and (V) directly from benzylic alcohols (I), (IV) and phenols (II).
ChemInform Abstract: Catalytic Asymmetric Addition of Thiols to Nitrosoalkenes Leading to Chiral Non‐Racemic α‐Sulfenyl Ketones.
Authors: Hatcher John M. , Kohler Mark C. , Coltart Don M.
Published: November 2011

Treatment of the substrates with base [cf.
ChemInform Abstract: Highly Regio‐ and Stereoselective Iodohydroxylation of 1,2‐Allenylic Sulfoxides in the Presence of Benzyl Thiol.
Authors: Wang Minyan , Fu Chunling , Ma Shengming
Published: November 2011

The use of water is crucial for the stereoselectivity.
ChemInform Abstract: Synthesis of Unsymmetrical Sulfides Using Ethyl Potassium Xanthogenate and Recyclable Copper Catalyst under Ligand‐Free Conditions.
Authors: Akkilagunta Vijay Kumar , Kakulapati Rama Rao
Published: November 2011

The catalyst can be easily removed and reused 5‐times without loss of activity.
ChemInform Abstract: Chlorotrimethylsilane Activation of Acylcyanamides for the Synthesis of Mono‐N‐acylguanidines.
Authors: Looper Ryan E. , Haussener Travis J. , Mack James B. C.
Published: November 2011

The products smoothly undergo deprotection giving free guanidines.
ChemInform Abstract: Chiral Sulfinamide/Achiral Sulfonic Acid Cocatalyzed Enantioselective Protonation of Enol Silanes.
Authors: Beck Elizabeth M. , Hyde Alan M. , Jacobsen Eric N.
Published: November 2011

Using easily accessible sulfinamides, moderate to high enantioselectivities are achieved.
ChemInform Abstract: Facile Sc(OTf)3‐Catalyzed Generation and Successive Aromatization of Isobenzofuran from o‐Dicarbonylbenzenes.
Authors: Nishina Yuta , Kida Tatsuya , Ureshino Tomonari
Published: November 2011

An unstable isobenzofuran intermediate is formed from the starting carbonyl compounds and trapped by an alkene via Diels—Alder reaction followed by dehydration.
ChemInform Abstract: Formation of Quaternary Carbon Centers by Highly Regioselective Hydroformylation with Catalytic Amounts of a Reversibly Bound Directing Group.
Authors: Ueki Yusuke , Ito Hideto , Usui Ippei , Breit Bernhard
Published: November 2011

Diphenylphosphinite is applied as a catalytic directing group in the selective hydroformylation reaction leading to synthetically valuable α,α‐disubstituted butyrolactones.
ChemInform Abstract: Indium(III)‐Catalyzed Hydrative Cyclization of 1,7‐Diynyl Ethers.
Authors: Gibeau Amanda L. , Snyder John K.
Published: November 2011

Substrates (I), (V) and (VII) bearing one aryl substituent are transformed with success to furan units with highly functionalized side chains.
ChemInform Abstract: A Novel Radical Cyclization Approach to Thieno‐Fused Heterocycles.
Authors: Singh Prabal P. , Yadav Ashok K. , Ila Hiriyakkanavar , Junjappa Hiriyakkanavar
Published: November 2011

A number of novel aryl/heteroaryl‐substituted thieno‐fused heterocycles can be prepared.
ChemInform Abstract: Highly Enantioselective Synthesis of Multisubstituted Polyfunctional Dihydropyrrole via an Organocatalytic Tandem Michael/Cyclization Sequence.
Authors: Zhang Gen , Zhang Yaohu , Jiang Xianxing , Yan Wenjin , Wang Rui
Published: November 2011

The new bifunctional rosin‐based catalyst (I) allows in most cases a highly enantioselective preparation of multisubstituted pyrrole structures as important subunits of natural products.
ChemInform Abstract: Catalytic Asymmetric Construction of Spirocycles Containing Pyrrolidine Motifs and Spiro Quaternary Stereogenic Centers via 1,3‐Dipolar Cycloaddition of Azomethine Ylides with 2‐Alkylidine‐Cycloketones.
Authors: Liu Tang‐Lin , He Zhao‐Lin , Li Qing‐Hua , Tao Hai‐Yan , Wang Chun‐Jiang
Published: November 2011

Conditions A) including AgOAc in combination with the chiral biphenyl ligand are effective for substrates derived from cyclopentanone.
ChemInform Abstract: A New Synthesis of Pyrrolidines by Way of an Enantioselective Mannich/Diastereoselective Hydroamination Reaction Sequence.
Authors: Baxter Vu Jenny M. , Leighton James L.
Published: November 2011

Bishomoallylic benzoic hydrazides are prepared via reaction of silyl ketene imines with acylhydrazones in the presence of the chiral silane Lewis acid HSLA under conditions A) or B).
ChemInform Abstract: “On Water” Knoevenagel Condensation of Isatins with Malononitrile.
Authors: Demchuk Dmitry V. , Elinson Michail N. , Nikishin Gennady I.
Published: November 2011

Grinding of isatins (I) with malononitrile in the presence of 1‐5 equiv.
ChemInform Abstract: Palladium‐/Copper‐Catalyzed Regioselective Amination and Chloroamination of Indoles.
Authors: Liu Xue‐Yuan , Gao Pin , Shen Yong‐Wen , Liang Yong‐Min
Published: November 2011

Substitutions at the benzene ring of the indole substrates are well tolarated, whereas with a 3‐substituted indole no corresponding product is obtained.
ChemInform Abstract: Pd‐Catalyzed Intramolecular Oxidative C—H Amination: Synthesis of Carbazoles.
Authors: Youn So Won , Bihn Joon Hyung , Kim Byung Seok
Published: November 2011

A wide range of biologically and synthetically relevant carbazoles is prepared from N‐tosyl‐2‐arylanilines using Oxone as an inexpensive oxidant, easily to handle.
ChemInform Abstract: Synthesis of Indolequinones via a Sonogashira Coupling/Cyclization Cascade Reaction.
Authors: Yamashita Mitsuaki , Ueda Kazunori , Sakaguchi Koichi , Iida Akira
Published: November 2011

The reaction is best mediated by Cu2O and variation of the conditions allows the preparation of the desired skeletons.
ChemInform Abstract: Cyclization of 4,5‐Diamino Pyrazole Derivatives and Their Antibacterial Activities.
Authors: Rizk Hala F. , El‐Badawi Mahmoud A. , Ibrahim Seham A. , El‐Borai Mohamed A.
Published: November 2011

Compounds (IV), (VIIa), (VIIb), (Xb), (XIb) and (XIc) show significant antibacterial activity against Gram‐positive bacteria like Staphylococcus aureus as well as Gram‐negative bacteria like Bacillus cereus.
ChemInform Abstract: Facile Access to 3,5‐Dihalogenated Pyrazoles by Sydnone Cycloaddition and Their Versatile Functionalization by Pd‐Catalyzed Cross‐Coupling Processes.
Authors: Delaunay Thierry , Es‐Sayed Mazen , Vors Jean‐Pierre , Monteiro Nuno , Balme Genevieve
Published: November 2011

The 1,3‐dipolar cycloaddition of 4‐halosydnones (I) with 1‐halopropiolates produces easily separable mixtures of dihalogenated pyrazolylcarboxylic esters (III).
ChemInform Abstract: Microwave‐Assisted and Continuous Flow Multistep Synthesis of 4‐(Pyrazol‐1‐yl)carboxanilides.
Authors: Obermayer David , Glasnov Toma N. , Kappe C. Oliver
Published: November 2011

The method allows an improved access to various (pyrazolyl)carboxanilides which are inhibitors of transient receptor potential channels.
ChemInform Abstract: One‐Pot Synthesis of 5‐Fluoroalkyl‐5‐hydroxy‐4‐hydroxyimino‐1‐isonicotinoyl‐4,5‐dihydro‐1H‐py razoles and Their Tuberculostatic Activity.
Authors: Khudina O. G. , Burgart Ya. V. , Saloutin V. I. , Kravchenko M. A.
Published: November 2011

Polyfluoroalkyl‐containing diketones (I) are treated with sodium nitrite in acetic acid to yield the corresponding hydroxyimino derivatives as intermediates, which are reacted with isoniazid (II) without isolation to provide the cyclic dihydropyrazoles (III).
ChemInform Abstract: Facile Synthesis of New Imidazoles from Direct Reaction of 2,3‐Diamino‐1,4‐naphthoquinone with Aldehydes.
Authors: Aly Ashraf A. , Hassan Alaa A. , Brown Alan B. , El‐Shaieb Kamal M. , Bedair Tarek M. I.
Published: November 2011

No desired product is obtained by the reaction of compound (I) with phthalaldehyde under this reaction conditions.
ChemInform Abstract: Regioselective Functionalization of the Thiazole Scaffold Using TMPMgCl·LiCl and TMP2Zn·2MgCl2·2LiCl.
Authors: Dunst Cora , Knochel Paul
Published: November 2011

In the presence of the title salts, thiazoles (I) undergo regioselective substitution to produce 2,5‐disubstituted thiazoles.
ChemInform Abstract: Acid—Base Jointly Promoted Copper(I)‐Catalyzed Azide—Alkyne Cycloaddition.
Authors: Shao Changwei , Wang Xinyan , Zhang Qun , Luo Sheng , Zhao Jichen , Hu Yuefei
Published: November 2011

CuI in combination with iPr2NEt and AcOH efficiently promotes the process to afford diverse triazoles.
ChemInform Abstract: A Cycloisomerization/Friedel—Crafts Alkylation Strategy for the Synthesis of Pyrano[3,4‐b]indoles.
Authors: Medeiros Matthew R. , Schaus Scott E. , Porco John A. Jr.
Published: November 2011

The two‐step procedure involves a Sonogashira coupling of dihydropyran propargyl ethers with iodoanilines or iodophenols according to A) followed by Sc(OTf)3‐catalyzed Friedel—Crafts alkylation.
ChemInform Abstract: Catalytic Asymmetric Conjugate Allylation of Coumarins.
Authors: Kuang Yulong , Liu Xiaohua , Chang Lu , Wang Min , Lin Lili , Feng Xiaoming
Published: November 2011

A dual catalytic strategy is applied: the Yb complex activates the coumarin and the Cu cocatalyst generates an active allyl nucleophile by transmetalation.
ChemInform Abstract: A Flexible Approach to 6,5‐Benzannulated Spiroketals.
Authors: Wilson Zoe E. , Hubert Jonathan G. , Brimble Margaret A.
Published: November 2011

The benzannulated spiroketal cores (IV) of berkelic acid are readily produced by Horner—Wadsworth—Emmons olefination and a one‐pot hydrogenation/deprotection/cyclization process.
ChemInform Abstract: One‐Pot Synthesis of Tetrahydrobenzo[a]xanthen‐11‐one Derivatives Catalyzed by Ruthenium Chloride Hydrate as a Homogeneous Catalyst.
Authors: Tabatabaeian Khalil , Khorshidi Alireza , Mamaghani Manouchehr , Dadashi Ali , Jalali Milad Khoshnood
Published: November 2011

The reaction can be carried out under thermal or microwave conditions.
ChemInform Abstract: A Simple, Diversity Oriented Synthesis of Highly Substituted Pyridines.
Authors: Kaczanowska Katarzyna , Eickhoff Holger , Albert Klaus , Wiesmueller Karl‐Heinz , Schaffner Arnaud‐Pierre
Published: November 2011

The facile and efficient synthesis of the title compounds (III) and (V) bases on the condensation reaction of the in situ generated β‐aminocrotonitrile and the easily accessible compounds (I) and (IV), respectively.
ChemInform Abstract: Synthesis and Insecticidal Activities of Novel Neonicotinoid Analogues Bearing an Amide Moiety.
Authors: Wu Jian , Yang Song , Song Bao‐An , Bhadury Pinaki S. , Hu De‐Yu , Zeng Song , Xie Hua‐Peng
Published: November 2011

The compounds (III) are tested for their insecticidal activity against Nilaparvata lugens and compared to the commercial insecticidal agent buprofezin.
ChemInform Abstract: Synthesis, Antiinflammatory, and Anticancer Activity Evaluation of Some Heterocyclic Amidine and Bis‐amidine Derivatives.
Authors: Sondhi Sham M. , Rani Reshma , Roy Partha , Agrawal S. K. , Saxena A. K.
Published: November 2011

Compounds (IIIa) and (IIIb) exhibit anti‐inflammatory activity comparable to that of ibuprofen, and some of the synthesized compounds, e.g. (VI), show moderate anticancer activity against five human cancer cell lines.
ChemInform Abstract: Synthesis and in vitro Antibacterial Activity of 7‐(3‐Aminopyrrolo [3,4‐c]pyrazol‐5 (2H,4H,6H)‐yl)‐6‐fluoro‐4‐oxo‐1,4‐dihydroquinoline‐3‐carboxylic Acid Derivatives.
Authors: Guo Xin , Bai Xiao‐Guang , Li Yi‐Liang , An Zhi‐Jiao , Xu Le‐Xing , Han Li‐you , Liu Ming‐Liang , Guo Hui‐Yuan , Wang Yu‐Cheng
Published: November 2011

A variety of title fluoroquinolone derivatives such as (VII) and (IX) are synthesized and evaluated for their in vitro antibacterial activities.
ChemInform Abstract: Synthesis and Antibacterial Activity of Novel Series of 2‐(p‐Tolyloxy)‐3‐(5‐(pyridin‐4‐yl)‐1,3,4‐oxadiazol‐2‐yl)quinoline.
Authors: Joshi Ratnadeep S. , Mandhane Priyanka G. , Khan Wajid , Gill Charansingh H.
Published: November 2011

Several of the synthesized compounds (V) exhibit antimicrobial activity.
ChemInform Abstract: Visible Light Induced Oxidation/[3 + 2] Cycloaddition/Oxidative Aromatization Sequence: A Photocatalytic Strategy to Construct Pyrrolo[2,1‐a]isoquinolines.
Authors: Zou You‐Quan , Lu Liang‐Qiu , Fu Liang , Chang Ning‐Jie , Rong Jian , Chen Jia‐Rong , Xiao Wen‐Jing
Published: November 2011

The photocatalytic reaction occurs in 2 steps and NBS is added to improve efficiency and selectivity.
ChemInform Abstract: Three‐Component Reaction of N′‐(2‐Alkynylbenzylidene)hydrazide, Alkyne, with Sulfonyl Azide via a Multicatalytic Process: A Novel and Concise Approach to 2‐Amino‐H‐pyrazolo[5,1‐a]isoquinolines.
Authors: Li Shaoyu , Luo Yong , Wu Jie
Published: November 2011

The formation of the desired heterocyclic scaffolds proceeds via 6‐endo cyclization and [3 +3 ] cycloaddition followed by aromatization.
ChemInform Abstract: Ferric Sulfate [Fe2(SO4)3·xH2O]: An Efficient Heterogeneous Catalyst for the Synthesis of Tetrahydroquinoline Derivatives Using Povarov Reaction.
Authors: Khan Abu T. , Das Deb Kumar , Khan Md. Musawwer
Published: November 2011

It is demonstrated that the iron salt can be used as an efficient agent for the one‐pot preparation of pyrano‐ and furano[3,2‐c]quinoline derivatives.
ChemInform Abstract: Synthesis and Antimicrobial Activity of Some 7‐Aryl‐5,6‐dihydro‐14‐aza[1]benzopyrano[3,4‐b]phenanthren‐8H‐ones.
Authors: Brahmbhatt Dinker I. , Patel Niraj H. , Patel Anil K. , Patel Mehul A. , Patel Varun G.
Published: November 2011

All synthesized compounds (III) exhibit lower antimicrobial activity compared to standard drugs.
ChemInform Abstract: Synthesis and Catalytic Properties of 4‐Aryl‐2,3‐dihydro‐4H‐pyrimido[2,3‐b]benzothiazoles for Asymmetric Acyl or Carboxyl Group Transfer Reactions.
Authors: Viswambharan Baby , Okimura Tatsuya , Suzuki Satoko , Okamoto Sentaro
Published: November 2011

Some chiral dihydropyrimidobenzothiazoles are prepared by condensation of 2‐aminobenzothiazoles with HCHO and styrenes and subsequent optical resolution.
ChemInform Abstract: Five‐Membered 2,3‐Dioxo Heterocycles. Part 76. Reaction of Methyl 1‐Aryl‐3‐benzoyl‐4,5‐dioxo‐4,5‐dihydro‐1H‐pyrrole‐2‐carboxylates with 6‐Amino‐1,3‐dimethylpyrimidine‐2,4(1H,3H)‐dione.
Authors: Denislamova E. S. , Bubnov N. V. , Maslibets A. N.
Published: November 2011

Aminouracil (I) which may be regarded as potential 1,3‐C,N‐binucleophile, reacts with pyrrole derivatives (II) to the bridged tricyclic structure (III), presumably by an initial addition of the C‐5 atom of (I) at the carbon atom in the 2‐position of (II), followed by an intramolecular nucleophilic attack of the primary amino group in (I) on C‐4 in the pyrrole ring.
ChemInform Abstract: L‐Proline Catalyzed Synthesis of Densely Functionalized Pyrido[2,3‐d]pyrimidines via Three‐Component One‐Pot Domino Knoevenagel aza‐Diels—Alder Reaction.
Authors: Samai Subhasis , Nandi Ganesh Chandra , Chowdhury Sushobhan , Singh Maya Shankar
Published: November 2011

Proline‐catalyzed three‐component reaction of aminouracil derivative (I) with (het)aromatic (II) and aliphatic aldehydes (V) and acetylenedicarboxylate (III) provides an efficient access towards pyrido[2,3‐d]pyrimidines (IV) and (VI), resp., in good yields.
ChemInform Abstract: Chemoselective Synthesis of 4‐Oxo‐2‐aryl‐4,10‐dihydropyrimido[1,2‐a][1,3]benzimidazol‐3‐yl Cyanides via [3 + 3] Atom Combination of 2‐Aminobenzimidazole with Ethyl‐α‐cyanocinnamoates.
Authors: Sheibani Hassan , Hassani Fahimeh
Published: November 2011

The catalyst (high surface area MgO) can be recycled and reused without loss of activity.
ChemInform Abstract: Synthesis, Characterization and Pharmacological Activities of 2‐[4‐Cyano‐(3‐trifluoromethyl)phenylamino] ‐4‐(4‐quinoline/coumarin‐4‐yloxy)‐6‐(fluoropiperazinyl)‐s‐triazines.
Authors: Patel Rahul V. , Kumari Premlata , Rajani Dhanji P. , Chikhalia Kishor H.
Published: November 2011

16 Title compounds of type (VII) are prepared and screened for their pharmacological activities.
ChemInform Abstract: Selective Reduction of 6‐Substituted 1,5‐Dinitro‐3‐azabicyclo[3.3.1]non‐6‐enes.
Authors: Yakunina I. E. , Shchukin A. N. , Kopyshev M. V. , Shakhkel'dyan I. V. , Shumskii A. N. , Yakovenko A. A. , Lysenko K. A. , Atroshchenko Yu. M.
Published: November 2011

Reduction of title compound (Ia) with iron, zinc, tin, or with hydrogen over Raney nickel in the case of (Ib) and (Ic) preserves the endocyclic double bond in substrates (I).
ChemInform Abstract: New Synthetic Methodology Toward Macrolides/Macrolactams via Palladium‐Catalyzed Carbon—Heteroatom Bond‐Forming Reactions.
Authors: Sengoku Tetsuya , Hamamatsu Tomoya , Inuzuka Toshiyasu , Takahashi Masaki , Yoda Hidemi
Published: November 2011

The process allows an access to 11‐ to 16‐membered ring systems and only easily removable alcohols and CO2 are formed as by‐products.
ChemInform Abstract: Achieving Chemo‐, Regio‐, and Stereoselectivity in Palladium‐Catalyzed Reaction of γ‐Borylated Allylic Acetates.
Authors: Kukkadapu Krishna Kishore , Ouach Aziz , Lozano Pedro , Vaultier Michel , Pucheault Mathieu
Published: November 2011

Stereocontrolled Tsuji—Trost reaction of various γ‐borylated allylic acetates is achieved using malonate, β‐ketoester, 3‐diketone, cyanoacetate or a cyclic ketoester as nucleophiles.
ChemInform Abstract: Synthesis and Characterization of Novel Fluorescent BOPIM Dyes with Large Stokes Shift.
Authors: Mao Miaofu , Xiao Shuzhang , Yi Tao , Zou Kun
Published: November 2011

Two novel boron complexes (II) and (IV) are prepared and their photophysical properties are studied in various organic solvents.
ChemInform Abstract: Organocatalytic Highly Enantioselective Synthesis of β‐Formyl‐α‐hydroxyphosphonates.
Authors: Perera Sandun , Naganaboina Vijaya Kumar , Wang Long , Zhang Bin , Guo Qunsheng , Rout Laxmidhar , Zhao Cong‐Gui
Published: November 2011

Biologically relevant tertiary title compounds are prepared.
ChemInform Abstract: Novel, Stereoselective and Stereospecific Synthesis of Allenylphosphonates and Related Compounds via Palladium‐Catalyzed Propargylic Substitution.
Authors: Kalek Marcin , Stawinski Jacek
Published: November 2011

The reaction of propargylic chlorides or carbonates with various P‐nucleophiles leads to formation of a wide range of allenyl organophosphorus derivatives including nucleosides such as (XVI).
ChemInform Abstract: Concise Total Synthesis and Stereochemical Revision of all (‐)‐Trigonoliimines.
Authors: Han Sunkyu , Movassaghi Mohammad
Published: November 2011

Structures (I), reported to be those of (+)‐trigonoliimine A and B, are revised by total synthesis to the (‐)‐enantiomers.
ChemInform Abstract: Synthesis of Flinderoles B and C by a Gold‐Catalyzed Allene Hydroarylation.
Authors: Zeldin Rachel M. , Toste F. Dean
Published: November 2011

The gold(I)‐catalyzed key step performed with allenyl indole (I) establishes three unique structural features of flinderole B (III) and C (IV): are the pyrrolidine ring C, the C‐3′ isobutenyl functionality, and the unsaturation at C‐14′.
ChemInform Abstract: New Isoprenylated Flavonoids and Adipogenesis‐Promoting Constituents from Morus notabilis.
Authors: Hu Xiao , Ji Jun , Wang Meng , Wu Jin‐Wei , Zhao Qin‐Shi , Wang He‐Yao , Hou Ai‐Jun
Published: November 2011

Five new isoprenylated flavonoids, notabilisins A‐E (I)—(IV), are isolated along with two known Diels‐Alder adducts from the twigs of Morus notabilis.
ChemInform Abstract: Identification of 2‐Oxatriazines as Highly Potent Pan‐PI3K/mTOR Dual Inhibitors.
Authors: Dehnhardt Christoph M. , et al. et al.
Published: November 2011

Two recently described potent, triazine and triazolopyrimidine scaffold‐based, dual title inhibitors are further optimized leading to a novel series of 2‐oxatriazines which also display excellent potency and good metabolic stability.
ChemInform Abstract: Recent Progress in Actinide Borate Chemistry
Authors: Wang Shuao , Alekseev Evgeny V. , Depmeier Wulf , Albrecht‐Schmitt Thomas E.
Published: November 2011

Review: 85 refs.
ChemInform Abstract: Dense Ceramic Catalytic Membranes and Membrane Reactors for Energy and Environmental Applications
Authors: Dong Xueliang , Jin Wanqin , Xu Nanping , Li Kang
Published: November 2011

Review: 132 refs.
ChemInform Abstract: A General Sonochemical Approach to Rapid Synthesis of 1D Single‐Crystalline MSn(OH)6 (M: Ba, Ca, Sr) Nanostructures
Authors: Jia Zhiyong
Published: November 2011

Review: 23 refs.
ChemInform Abstract: Development on Self‐Assembly Technique for Arrangement of Chemically Synthesized FePt Nanoparticles
Authors: Hachisu Takuma , Sugiyama Atsushi , Osaka Tetsuya
Published: November 2011

Review: 20 refs.
ChemInform Abstract: Fe3O4 Epitaxial Thin Films and Heterostructures: Magnetotransport and Magnetic Properties
Authors: Orna J. , Morellon L. , Algarabel P. A. , De Teresa J. M. , Fernandez‐Pacheco A. , Simon G. , Magen C. , Pardo J. A. , Ibarra M. R.
Published: November 2011

Review: 50 refs.
ChemInform Abstract: Organo‐Transition‐Metal Cluster Complexes
Authors: Humphrey Mark G. , Cifuentes Marie P.
Published: November 2011

Review: 51 refs.
ChemInform Abstract: Open‐Shell Organometallics: Reactivity at the Ligand
Authors: Dzik Wojciech I. , de Bruin Bas
Published: November 2011

Review: 109 refs.
ChemInform Abstract: Selective Insertions of Unsaturated Organic Molecules into the Ln—N or N—H Bonds of Biscyclopentadienyl Lanthanide Complexes
Authors: Zhang Jie , Zhou Xigeng
Published: November 2011

Review: 97 refs.
ChemInform Abstract: Research and Development of HALAVEN (Eribulin Mesylate)
Authors: Chiba Hiroyuki , Tagami Katsuya
Published: November 2011

Review: 23 refs.
ChemInform Abstract: New Methods for the Synthesis of Certain Alkaloids and Terpenoids
Authors: Banwell Martin G. , Lehmann Anna L. , Menon Rajeev S. , Willis Anthony C.
Published: November 2011

Review: 52 refs.
ChemInform Abstract: Synthesis and Biological Properties of Dihydrooxadiazine‐Based Heterocyclic Derivatives
Authors: Ke S. , Cao X. , Liang Y. , Wang K. , Yang Z.
Published: November 2011

Review: 98 refs.
ChemInform Abstract: Synthesis of 2,3‐Disubstituted‐quinazolin‐4‐(3H)‐ones
Authors: Patil D. A. , Patil P. O. , Patil G. B. , Surana S. J.
Published: November 2011

Review: 27 refs.
ChemInform Abstract: Protonation and Coordination Ability of Small Peptides — Theoretical and Experimental Approaches for Elucidation
Authors: Lamshoft Marc , Ivanova Bojidarka
Published: November 2011

Review: 233 refs.
ChemInform Abstract: Verdazyls and Related Radicals Containing the Hydrazyl [R2N‐NR] Group
Authors: Hicks Robin G.
Published: November 2011

Review: 279 refs.
ChemInform Abstract: Hydrazide as an Excellent Hydrogen Bonding Building Block in Supramolecular Chemistry
Authors: Yang Yong , Chu Wei‐Jun , Liu Jia‐Wei , Chen Chuan‐Feng
Published: November 2011

Review: 68 refs.
ChemInform Abstract: Addition Reactions: Cycloaddition
Authors: Dennis N.
Published: November 2011

Review: 160 refs.
ChemInform Abstract: Carbon Nanotubes for Catalytic Applications
Authors: Castillejos Eva , Serp Philippe
Published: November 2011

Review: 161 refs.
ChemInform Abstract: Selective Oxidation Catalysis on Rhenium Oxide Catalysts
Authors: Tada Mizuki
Published: November 2011

Review: 167 refs.
ChemInform Abstract: Recent Progress in Radiofluorination of Peptides for PET Molecular Imaging
Authors: Liu Shuanglong , Shen Bin , Chin Frederick T. , Cheng Zhen
Published: November 2011

Review: 68 refs.
ChemInform Abstract: Organometallic Frustrated Lewis Pair Chemistry
Authors: Erker Gerhard
Published: November 2011

Review: 106 refs.
ChemInform Abstract: Urea/Thiourea‐Anion Host Lattices, Stabilization of Labile Species, and Designed Construction of Rosette Ribbon and Layers
Authors: Mak Thomas C. W. , Lam Chi‐Keung , Han Jie , Li Qi , Xue Feng
Published: November 2011

Review: 159 refs.
ChemInform Abstract: Oxidation of Carbonyl Compounds
Authors: Johnston Eric V. , Baeckvall Jan‐Erling
Published: November 2011

Review: 168 refs.
ChemInform Abstract: Liquid Phase Oxidation Reactions Catalyzed by Polyoxometalates
Authors: Neumann Ronny
Published: November 2011

Review: 253 refs.
ChemInform Abstract: Catalytic Asymmetric Baylis—Hillman Reactions and Surroundings
Authors: Zhao Gui‐Ling
Published: November 2011

Review: 150 refs.
ChemInform Abstract: Domino Reactions Involving Catalytic Enantioselective Conjugate Additions
Authors: Tietze Lutz F. , Duefert Alexander
Published: November 2011

Review: 100 refs.
ChemInform Abstract: Iminium Activation in Catalytic Enantioselective Conjugate Additions
Authors: Vicario Jose L. , Reyes Efraim , Badia Dolores , Carrillo Luisa
Published: November 2011

Review: 240 refs.
ChemInform Abstract: Asymmetric Bifunctional Catalysis Using Heterobimetallic and Multimetallic Systems in Enantioselective Conjugate Additions
Authors: Cordova Armando
Published: November 2011

Review: 70 refs.
ChemInform Abstract: Cu‐ and Ni‐Catalyzed Conjugated Additions of Organozincs and Organoaluminums to α,β‐Unsaturated Carbonyl Compounds
Authors: Kotora Martin , Betik Robert
Published: November 2011

Review: 208 refs.
ChemInform Abstract: Rhodium‐and Palladium‐Catalyzed Asymmetric Conjugate Additions
Authors: Berthon Guillaume , Hayashi Tamio
Published: November 2011

Review: 256 refs.
ChemInform Abstract: The Synthesis and Characterization of Stable Radicals Containing the Thiazyl (SN) Fragment and Their Use as Building Blocks for Advanced Functional Materials
Authors: Hicks Robin G.
Published: November 2011

Review: 337 refs.
ChemInform Abstract: Triarylmethyl and Related Radicals
Authors: Tidwell Thomas T.
Published: November 2011

Review: 186 refs.
ChemInform Abstract: Tetrathiafulvalene‐Based Cruciform Molecules
Authors: Jennum Karsten , Nielsen Mogens Broensted
Published: November 2011

Review: 33 refs.
ChemInform Abstract: Preparation of Nitrogen‐Substituted Ferrocene Derivatives by Aza‐Wittig Methodologies
Authors: Molina Pedro , Tarraga Alberto , Alfonso Maria
Published: November 2011

Review: 75 refs.
ChemInform Abstract: Strategies for the Synthesis of 2,3‐Dihydrobenzofurans
Authors: Sheppard Tom D.
Published: November 2011

Review: 89 refs.
ChemInform Abstract: Synthetic Methodologies Using Sonication Techniques
Authors: Qureshi Ziyauddin S. , Deshmukh Krishna M. , Bhanage Bhalchandra M.
Published: November 2011

Review: 126 refs.
ChemInform Abstract: Monoterpene‐Based Chiral β‐Amino Acid Derivatives Prepared from Natural Sources: Syntheses and Applications
Authors: Szakonyi Zsolt , Fulop Ferenc
Published: November 2011

Review: 46 refs.
ChemInform Abstract: Discorhabdins and Pyrroloiminoquinone‐Related Alkaloids
Authors: Hu Jin‐Feng , Fan Hui , Xiong Juan , Wu Shi‐Biao
Published: November 2011

Review: 174 refs.
ChemInform Abstract: Functionalization of Saturated and Unsaturated Heterocycles via Transition Metal Catalyzed C—H Activation Reactions
Authors: Schnuerch Michael , Dastbaravardeh Navid , Ghobrial Michael , Mrozek Birgit , Mihovilovic Marko D.
Published: November 2011

Review: 244 refs.
ChemInform Abstract: Chemistry of Bioactive Tricyclic Fused Heterocyclic Ring Having One Heteroatom
Authors: Parikh Palak K. , Marvaniya Hiren M. , Sen Dhrubo Jyoti
Published: November 2011

Review: 44 refs.
ChemInform Abstract: Cleavage of Unreactive Bonds with Pincer Metal Complexes
Authors: Albrecht Martin , Lindner Monika M.
Published: November 2011

Review: 91 refs.
ChemInform Abstract: Bioinspired Transfer Hydrogenations
Authors: Rueping Magnus , Schoepke Fenja R. , Atodiresei Iuliana , Sugiono Erli
Published: November 2011

Review: 162 refs.
ChemInform Abstract: Stability of Ionic Liquids in Application Conditions
Authors: Siedlecka Ewa Maria , Czerwicka Malgorzata , Stolte Stefan , Stepnowski Piotr
Published: November 2011

Review: 132 refs.
ChemInform Abstract: Meaningful Structural Descriptors from Charge Density
Authors: Stalke Dietmar
Published: November 2011

Review: 134 refs.
ChemInform Abstract: Three‐Dimensional Structural Elucidation of Saponins
Authors: Gnoatto Simone C. B. , Gosmann Grace
Published: November 2011

Review: 30 refs.
ChemInform Abstract: Determination of Absolute Configuration of Chiral Molecules Using Vibrational Optical Activity
Authors: He Yanan , Wang Bo , Dukor Rina K. , Nafie Laurence A.
Published: November 2011

Review: 149 refs.
ChemInform Abstract: Biosorption: A New Rise for Elemental Solid Phase Extraction Methods
Authors: Pacheco Pablo H. , Gil Raul A. , Cerutti Soledad E. , Smichowski Patricia , Martinez Luis D.
Published: November 2011

Review: 150 refs.
Primary Prevention of Coronary Heart Disease in Men and Women: Does 1 Size Fit All? Yes!
Authors: Amsterdam Ezra A.
Published: November 2011

Cardiovascular disease remains the leading cause of mortality in both women and men in the industrialized nations. Coronary heart disease (CHD) accounts for the single largest share of this toll in both sexes. Although it had long been known that the number 1 cause of death in men is CHD, it was determined only relatively recently that this was also true in women. Identification of the traditional risk factors (RFs) for CHD by the Framingham Heart Study and other investigations during the last 5 decades has provided the basis of preventive cardiology. These RFs can be considered as fixed or modifiable. Numerous epidemiologic and clinical studies have demonstrated that, with few exceptions, the major RFs that increase the hazard for CHD are the same for both men and women, whether fixed (age, sex, family history) or modified (lipids, blood pressure, smoking). A number of other RFs are under investigation and await confirmation in rigorous prospective studies. Even those conditions unique to women, which can predispose patients to CHD, such as polycystic ovaries and complications of pregnancy, act through provocation of the traditional RFs. Thus, the large body of evidence that supports the similarity of RFs for CHD in men and women provides a rational foundation for similar strategies of prevention in the 2 sexes. © 2011 Wiley Periodicals, Inc.

The author has no funding, financial relationships, or conflicts of interest to disclose.
Identification of 1,3‐Diiminoisoindoline Carbohydrazides as Potential Antimalarial Candidates
Authors: Mombelli Paolo , Witschel Matthias C. , van Zijl Anthoni W. , Geist Julie G. , Rottmann Matthias , Freymond Céline , Röhl Franz , Kaiser Marcel , Illarionova Victoria , Fischer Markus , Siepe Isabella , Schweizer W. Bernd , Brun Reto , Diederich François
Published: November 2011

A series of inhibitors of plant enzymes of the non‐mevalonate pathway from herbicide research efforts at BASF were screened for antimalarial activity in a cell‐based assay. A 1,3‐diiminoisoindoline carbohydrazide was found to inhibit the growth of Plasmodium falciparum with an IC50 value <100 nM. Synthesis of a variety of derivatives allowed an improvement of the initial antimalarial activity down to IC50=18 nM for the most potent compound, the establishment of a structure–activity relationship, and the evaluation of the cytotoxic profile of the diiminoisoindolines. Furthermore, interesting configurational and conformational aspects for this class of compounds were studied by computational and X‐ray crystal structure analysis. Some of the compounds can act as tridentate ligands, forming 2:1 ligand–iron(III) complexes, which also display antimalarial activity in the nanomolar IC50 range, paired with low cytotoxicity.
Convergence of frozen Gaussian approximation for high‐frequency wave propagation
Authors: Lu Jianfeng , Yang Xu
Published: November 2011

The frozen Gaussian approximation provides a highly efficient computational method for high‐frequency wave propagation. The derivation of the method is based on asymptotic analysis. In this paper, for general linear strictly hyperbolic systems, we establish the rigorous convergence result for frozen Gaussian approximation. As a byproduct, higher‐order frozen Gaussian approximation is developed. © 2011 Wiley Periodicals, Inc.
The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study
Authors: Riplinger Christoph , Neese Frank
Published: November 2011

A detailed QM/MM study on the reaction mechanism of Cytochrome P450 NO reductase is reported. Two reaction pathways connecting the two well‐characterized intermediates as well as two putative intermediates that represent the unknown third intermediate are explored, with emphasis on the unusual direct reduction of the enzymatic active site by the cofactor NADH. Activation barriers and kinetic isotope effect are calculated and reveal that reduction of the NO‐bound species occurs in form of a hydride ion transfer. Furthermore, the impact of different hydrogen bonds in the active site to binding and reactivity of NADH is explored. The calculated kinetic and thermodynamic properties for both modelled pathways are used for the kinetic simulation of the entire reaction course. It is thus shown that the unknown key intermediate is the singlet diradical FeIII‐NHOH⋅. It is also found that the mechanism of the NN bond formation is spin‐recoupling, which is only possible due to the diradical character of the key intermediate.
Magnetite Nanocrystal Clusters with Ultra‐High Sensitivity in Magnetic Resonance Imaging
Authors: Xu Fangjie , Cheng Changming , Chen Du‐Xing , Gu Hongchen
Published: November 2011

Magnetic iron oxide particles are widely used as contrast agents to improve the sensitivity of magnetic resonance imaging (MRI). Their efficiency in MRI is usually quantified by transverse relaxivity (r2) in solution. Herein, we synthesized a series of magnetite nanocrystal clusters (MNCs) with ultra‐high transverse relaxivity by a polyol process and studied the relationship between r2 and size of the MNCs. The sizes of MNCs can be tuned over a wide range from 13 to 179 nm. The r2 of MNC suspensions as a function of the size of the cluster was analyzed and compared with a theoretical model. We found that MNCs of 64 nm had an r2 value of 650 mM−1 s−1, which was more than three times that of the commercial contrast agent and was among the highest reported for iron oxide materials. Compared with the theoretical model, the r2 value of the MNC suspension is approximately 0.93 of the theoretical prediction. Imaging of the MNC suspensions was performed in a clinical 1.5 T MRI instrument and a comparison was made between MNCs and commercial contrast agents. MRI indicated that the decrease of signal intensity induced by MNCs was in proportion to the r2 value, which was in accordance with theoretical predictions. These results demonstrate that MNCs with ultra‐high transverse relaxivity and tunable size are promising candidates for molecular imaging and clinical diagnosis in MRI.
Formic Acid Catalyzed Gas‐Phase Reaction of H2O with SO3 and the Reverse Reaction: A Theoretical Study
Authors: Long Bo , Long Zheng‐wen , Wang Yi‐bo , Tan Xing‐feng , Han Yu‐hua , Long Chao‐yun , Qin Shui‐jie , Zhang Wei‐jun
Published: November 2011

The formic acid catalyzed gas‐phase reaction between H2O and SO3 and its reverse reaction are respectively investigated by means of quantum chemical calculations at the CCSD(T)//B3LYP/cc‐pv(T+d)z and CCSD(T)//MP2/aug‐cc‐pv(T+d)z levels of theory. Remarkably, the activation energy relative to the reactants for the reaction of H2O with SO3 is lowered through formic acid catalysis from 15.97 kcal mol−1 to −15.12 and −14.83 kcal mol−1 for the formed H2O⋅⋅⋅SO3 complex plus HCOOH and the formed H2O⋅⋅⋅HCOOH complex plus SO3, respectively, at the CCSD(T)//MP2/aug‐cc‐pv(T+d)z level. For the reverse reaction, the energy barrier for decomposition of sulfuric acid is reduced to −3.07 kcal mol−1 from 35.82 kcal mol−1 with the aid of formic acid. The results show that formic acid plays a strong catalytic role in facilitating the formation and decomposition of sulfuric acid. The rate constant of the SO3+H2O reaction with formic acid is 105 times greater than that of the corresponding reaction with water dimer. The calculated rate constant for the HCOOH+H2SO4 reaction is about 10−13 cm3 molecule−1 s−1 in the temperature range 200–280 K. The results of the present investigation show that formic acid plays a crucial role in the cycle between SO3 and H2SO4 in atmospheric chemistry.