bluuebunny/crossref_metadata_2025_split huggingface dataset:
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

AbstractAn 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

AbstractDiphenylphosphinite is applied as a catalytic directing group in the selective hydroformylation reaction leading to synthetically valuable α,α‐disubstituted butyrolactones.
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

AbstractA 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

AbstractThe 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

AbstractConditions 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

AbstractBishomoallylic 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

AbstractGrinding 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

AbstractSubstitutions 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

AbstractA 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

AbstractThe 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

AbstractCompounds (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

AbstractThe 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

AbstractThe 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

AbstractPolyfluoroalkyl‐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

AbstractNo 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

AbstractIn 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

AbstractCuI 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

AbstractThe 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

AbstractA 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

AbstractThe 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

AbstractThe 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

AbstractThe 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

AbstractThe 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

AbstractCompounds (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

AbstractA 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

AbstractSeveral 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

AbstractThe 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

AbstractThe 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

AbstractIt 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

AbstractAll 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

AbstractSome 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

AbstractAminouracil (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

AbstractProline‐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

AbstractThe 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

Abstract16 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

AbstractReduction 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

AbstractThe 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

AbstractStereocontrolled 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

AbstractTwo 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

AbstractBiologically 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

AbstractThe 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

AbstractStructures (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

AbstractThe 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

AbstractFive 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

AbstractTwo 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: 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

AbstractReview: 50 refs.
Primary Prevention of Coronary Heart Disease in Men and Women: Does 1 Size Fit All? Yes!
Authors: Amsterdam Ezra A. 
Published: November 2011

AbstractCardiovascular 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

AbstractA 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

AbstractThe 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

AbstractA 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.