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检索条件"主题词=tautomer"
55 条 记 录,以下是1-10 订阅
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Full MP2 study of solvent implicit and explicit effect on tautomers of Dithio-Biuret
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Physics and chemistry of liquids 2018年 第2期57卷 274-282页
作者: Morteza Karimzadeh Saeideh Jajarmi Mehdi Rezapour Mohammad Abbasi Khodabakhsh Niknam Department of Chemistry Faculty of Sciences Persian Gulf University Bushehr IranCorrespondencekarimzadeh.morteza@yahoo.com http://orcid.org/0000-0001-6974-4065 School of Chemistry Shahrood University of Technology Shahrood IranCorrespondencesaeideh.jajarmi@gmail.com Department of Chemistry Faculty of Sciences Persian Gulf University Bushehr Iran Department of Chemistry Faculty of Sciences Persian Gulf University Bushehr IranCorrespondencesaeideh.jajarmi@gmail.com
Dithio biuret conformers were optimised and frequency calculations were performed at MP2/6–311++G(d,p) level of theory. Classification of conformers was done to five different tautomers and the most stable conformer ... 详细信息
来源: T&F期刊 评论
Organic Electronics: Stable Alignment of tautomers at Room Temperature in Porphyrin 2D Layers (Adv. Funct. Mater. 7/2014)
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Advanced functional materials;Advanced Functional Materials 2014年 第7期24卷 957页
作者: Bussetti, Gianlorenzo Campione, Marcello Riva, Michele Picone, Andrea Raimondo, Luisa Ferraro, Lorenzo Hogan, Conor Palummo, Maurizia Brambilla, Alberto Finazzi, Marco Duò, Lamberto Sassella, Adele Ciccacci, Franco Department of Physics Politecnico di Milano Milano Italy Department of Earth and Environmental Sciences Università degli Studi di Milano Bicocca Milano Italy Department of Physics Politecnico di Milano Milano Italy Department of Physics Politecnico di Milano Milano Italy Department of Materials Science Università degli Studi di Milano Bicocca Milano Italy Department of Materials Science Università degli Studi di Milano Bicocca Milano Italy Consiglio Nazionale delle Ricerche – Istituto di Struttura della Materia Roma Italy Department of Physics and ETSF Università degli Studi “Tor Vergata” Roma Italy Department of Physics Politecnico di Milano Milano Italy Department of Physics Politecnico di Milano Milano Italy Department of Physics Politecnico di Milano Milano Italy Department of Materials Science Università degli Studi di Milano Bicocca Milano Italy Department of Physics Politecnico di Milano Milano Italy
The article offers information on a research related to the alignment of tautomers at room temperature in porphyrins used in organic electronic devices. Topics discussed were analysis of the internal physico-chemical ... 详细信息
来源: Wiley期刊 Wiley期刊 EBSCOASC期刊 EBSCOASC期刊 评论
Investigation of the molecular structure of 4‐(3‐methyl‐3‐phenylcyclobutyl)‐2‐[2‐(3‐methylbenzylidene)hydrazinyl]thiazole in the gas and solid phases
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Acta Crystallographica Section C 2018年 第11期74卷 1502-1508页
作者: Tuncay Karakurt Department of Chemical and Process Engineering Faculty of Engineering–Architecture Ahi Evran University Kirsehir 40100 Turkey
In this study, the title Shiff base, C22H23N3S, was synthesized and examined by 1H and 13C NMR spectroscopy and X‐ray analysis techniques. The crystal structure is stabilized by classical intermolecular N—H…N hydro... 详细信息
来源: Wiley期刊 Wiley期刊 评论
BAZI 5-SÜBSTİTÜE FENİL-3-(4-METOKSİFENİL)-1-(2-(FENİLTİYO)FENİL)FORMAZAN TÜREVİ BİLEŞİKLERİNİN YAPI KARARLILIKLARININ TEORİK OLARAK İNCELENMESİ
Anadolu University of Sciences & Technology - B: Theoretical...
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Anadolu University of Sciences & Technology - B: Theoretical Sciences 2015年 第2期3卷 85-104页
作者: BERBER, Halil hlberber@anadolu.edu.tr UYSAL, Ülkü Dilek Anadolu Üniversitesi Fen Fakültesi Kimya Bölümü 26470 Eskişehir TÜRKİYE
In this study, theoretical calculations for certain formazan derivates, synthesized previously by our group, and their tautomer forms were done by Gaussian 09 software package program using DFT (B3LYP) method. Stable ... 详细信息
来源: EBSCOASC期刊 EBSCOASC期刊 评论
Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
Journal of Computer-Aided Molecular Design
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Journal of Computer-Aided Molecular Design 2010年 第6期24卷 591-604页
作者: Greenwood, Jeremy R. Jeremy.Greenwood@schrodinger.com Calkins, David Sullivan, Arron P. Shelley, John C. Schrödinger L.L.C. 120 West 45th St. 17th Floor Tower 45 New York 10035-4041 USA Schrödinger L.L.C. Suite 1300 101 SW Main Street Portland 97204 USA
Generating the appropriate protonation states of drug-like molecules in solution is important for success in both ligand- and structure-based virtual screening. Screening collections of millions of compounds requires ... 详细信息
来源: EBSCOASC期刊 EBSCOASC期刊 评论
1H-NMR study on the tautomerism of the imidazole ring of histidine residues: I. Microscopic pK values and molar ratios of tautomers in histidine-containing peptides
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Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology 1983年 第3期 576-585页
作者: Masaru Tanokura[∗] Department of Biophysics and Biochemistry Faculty of Science University of Tokyo Bunkyo-ku TokyoJapan
The 1H-NMR titration curves of chemical shifts versus pH were observed for imidazole, N1-methylimidazole, l-histidine, N1-methyl-l-histidine, N3-methyl-l-histidine, and other related compounds. With these results, the... 详细信息
来源: ElsevierScienceDirect期刊 ElsevierScienceDirec... 评论
So you think you understand tautomerism?
Journal of Computer-Aided Molecular Design
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Journal of Computer-Aided Molecular Design 2010年 第6期24卷 485-496页
作者: Sayle, Roger A. roger@nextmovesoftware.com NextMove Software 1303 Bartlet Court Santa Fe NM 87501 USA.
It appears so simple at first glance, “tautomers are isomers of organic compounds that readily interconvert, usually by the migration of hydrogen from one atom to another”. If a chemist can describe the problem so s... 详细信息
来源: EBSCOASC期刊 EBSCOASC期刊 评论
Combinatorial-computational-chemoinformatics (C-3) approach to finding and analyzing low-energy tautomers
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Journal of Computer-Aided Molecular Design;Journal of computer-aided molecular design 2010年 第6-7期24卷 627-638页
作者: Haranczyk, Maciej Gutowski, Maciej Univ Calif Berkeley Lawrence Berkeley Lab Computat Res Div Berkeley CA 94720 USA Heriot Watt Univ Chem Sch Engn & Phys Sci Edinburgh EH14 4AS Midlothian Scotland
Finding the most stable tautomer or a set of low-energy tautomers of molecules is critical in many aspects of molecular modelling or virtual screening experiments. Enumeration of low-energy tautomers of neutral molecu... 详细信息
来源: springerlink期刊 springerlink期刊 评论
Conformational study of (Z)‐5‐(4‐chlorobenzylidene)‐2‐[4‐(2‐hydroxyethyl)piperazin‐1‐yl]‐3H‐imidazol‐4(5H)‐one in different environments: insight into the structural properties of bacterial efflux pump inhibitors
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Acta Crystallographica Section C 2017年 第12期73卷 1151-1157页
作者: Ewa Żesławska Wojciech Nitek Jadwiga Handzlik Jagiellonian University Medical College Department of Technology and Biotechnology of Drugs Medyczna 9 30-688 Kraków Poland
The 2‐amine derivatives of 5‐arylidene‐3H‐imidazol‐4(5H)‐one are a new class of bacterial efflux pump inhibitors, the chemical compounds that are able to restore antibiotic efficacy against multidrug resistant b... 详细信息
来源: Wiley期刊 Wiley期刊 评论
DFT study of tautomerism in azirine and related systems
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Journal of Molecular Structure: THEOCHEM 2010年 第1-3期956卷 97-102页
作者: Hossein Tavakol Chemistry Department Science Faculty University of Zabol Zabol Iran
DFT calculations were applied to optimize the structures of tautomers and transition states in azirine, dihydroazete, dihydropyrrole and tetrahydropyridine at B3LYP/6-311++G** and B3LYP/AUG-CC-PVTZ levels of theory. T... 详细信息
来源: ElsevierScienceDirect期刊 ElsevierScienceDirec... 评论