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B3LYP: 作品数：325被引量：629H指数：11; 导出分析报告; 相关领域：理学更多>>; 相关作者：李文佐程建波和芹宫宝安徐昕更多>>; 相关机构：四川大学唐山师范学院吉林大学厦门大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金博士科研启动基金国家重点基础研究发展计划山东省自然科学基金更多>>

Synthesis,Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives:An Experimental and DFT Study被引量：1: 《Chinese Journal of Structural Chemistry》2015年第1期15-25,共11页MUHAMMAD Nadeem Arshad TARIQ Mahmood ATHER Faroque Khan MUHAMMAD Zia-Ur-Rehman ABDULLAH M.Asiri ISLAM Ullah Khan RIFFAT-Un-Nisa KHURSHID Ayub AZAM Mukhtar MUHAMMAD Tariq Saeed; funded by the Saudi Basic Industries Corporation(SABIC) and the Deanship of Scientific Research(DSR),King Abdulaziz University,Jeddah,under grant no.(MS/15/396/1434); 1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxid...; 关键词：1 2-benzothiazine B3LYP/6-31＋G （d） density functional theory （DFT） HUMO-LUMO crystal structures

How Effective Is the Single-point Energy Calculation in Investigating the Reaction Mechanisms?New Decarboxylation Mechanism of Pyrrole-2-carboxylic Acid by Full Optimization with CPCM Solvation Model: 《Chinese Journal of Structural Chemistry》2013年第10期1449-1456,共8页程学礼赵燕云何国芳李丽清韩银峰吴仁涛; supported by the National Natural Science Foundation of China(11174215);Natural Science Foundation of Shandong Province(ZR2012BL10 and ZR2010BL017);the University Science and Technology Project of Shandong Province(No.J13LD05);the Science and Technology Planning Project of Tai'an City(20102024); The decarboxylation of pyrrole-2-carboxylic acid in acid solutions was elucidated by full optimization with the CPCM solvation model at the B3LYP/6-31 l＋＋G（d,p） level. Compared with the single-point energy calcula...; 关键词：DECARBOXYLATION reaction mechanism pyrrole-2-carboxylic acid B3LYP

FT-IR, Raman and NMR Spectra, Molecular Geometry, Vibrational Assignments, ab initio and Density Functional Theory Calculations for Diethyl Phthalate: 《Chinese Journal of Structural Chemistry》2013年第6期890-902,共13页王萌耿金菊魏钟波王遵尧; Financially supported by the National Natural Science Foundation of China (41071319, 20977046);the Fundamental Research Funds for the Central Universities of China (1112021101); Phthalate acid esters （PAEs） possess endocrine disruptive effects and can produce reproductive and developmental toxicities. In this paper, both experimental and theoretical studies on FT-IR, Raman and 1H NMR spectr...; 关键词：diethyi phthalate B3LYP FT-IR RAMAN NMR chemical shift

Vibrational Spectroscopic Investigation and DFT Calculations on the Decabromodiphenyl Ether: 《Chinese Journal of Structural Chemistry》2013年第4期612-619,共8页冯明宝曲瑞娟王连生王遵尧; financially supported by the National Natural Science Foundation of China(41071319,20977046);the Fundamental Research Funds for the Central Universities of China(1112021101); Decabromodiphenyl ether （BDE-209）, the major congener in the high volume industrial flame retardant mixture ＂DecaBDE＂, has become a ubiquitous environmental contaminant. In the present work, combined experimental ...; 关键词：deeabromodiphenyl ether B3LYP FT-IR FT-Raman vibrational assignments

Density Functional Theory Investigations on M + CO_2 towards MO + CO(M=B, Al, Si): 《Chinese Journal of Structural Chemistry》2013年第3期413-419,共7页薛美程学礼何乐民赵燕云李峰; supported by the National Natural Science Foundation of China (11174215);Natural Science Foundation of Shandong Province (ZR2012BL10);the Science and Technology Planning Project of Tai’an City (20102038);the University Science and Technology Project of Shandong Education Department (J09LB61);supported financially by the High Performance Computing Center of Shandong University; The catalytic activation of carbon dioxide by metals and non-metals is one of the attractive scientific challenges in scientific community. In this work, the conversion mechanisms of CO2 to CO by B, Al and Si were elu...; 关键词：conversion mechanisms carbon dioxide B3LYP BORON aluminum silicon

Theoretical Studies on Intermolecular Hydrogen-bond Interactions between Hexamethylenetetramine and Nitric Acid被引量：4: 《Chinese Journal of Structural Chemistry》2013年第1期7-16,共10页陈丽珍张琳任福德曹端林任君; supported from the Natural Science Foundation of Shanxi Province(2009011014); The structures of the complexes generated by hexamethylenetetramine and nitric acid have been fully optimized by B3LYP method at the 6-311＋＋G＊＊ and aug-cc-pVTZ levels. The intermolecular hydrogen-bonding interacti...; 关键词：HEXAMETHYLENETETRAMINE intermolecular hydrogen-bonding interaction temperature effect B3LYP NBO

Vibrational Spectroscopic Study of (E)-3-(4-fluorophenyl)-N-[4-(phenylamino) quinazoline-7-yl] Acrylamide: 《Chinese Journal of Structural Chemistry》2012年第8期1111-1120,共10页赵惠明张洋陈洁; Geometry optimization and subsequent harmonic vibration calculations of prior synthesized （E）-3-（4-fluorophenyl）-N-[4-（phenyl-amino） quinazoline-7-yl] acrylamide were carried out by DFT/B3LYP method with both 6-...; 关键词：（E）-3-（4-fluorophenyl）-N-[4-（phenyl-amino） quinazoline-7-yl] acrylamide B3LYP IR spectra atoms in molecules （AIM） method

A Dodecahedrane-like Molecule C_(12)H_(12)B_8 with Uncommon T_h Symmetry被引量：1: 《Chinese Journal of Structural Chemistry》2012年第5期677-682,共6页刘奉岭刘洋张莉吴艳苗; supported by the Natural Science Foundation of Shandong Province (No. ZR2011BM022); The molecule with Th symmetry is rare.A dodecahedrane-like molecule C12H12B8 with uncommon Th symmetry has been reported here.Density functional calculations and minimization techniques have been employed to character...; 关键词：a dodecahedrane-like molecule C12H12B8 Th symmetry B3LYP/6-311＋G（d p） vibrational frequency heat of formation

Theoretical Prediction on the Germylenoid HB=GeLiF and Its Insertion Reaction with R-H(R = F,OH,NH_2)被引量：1: 《Chinese Journal of Structural Chemistry》2012年第1期19-26,共8页李文佐杨凤霞程建波李庆忠宫宝安; Supported by the Natural Science Foundation of Shandong Province (ZR2009BQ006);the Fund for Doctor of Yantai University (HY05B30,HY05B36);the Open fund (SKLSSM200909) of the State Key Laboratory of Supramolecular Structure and Materials,Jilin University; In the present work we investigated a novel triplet ground-state germylenoid HB=GeLiF as well as its insertion reactions with RH（R = F,OH and NH2） using the DFT B3LYP and QCISD methods for the first time.Geometry op...; 关键词：germylenoid HB=GeLiF TRIPLET B3LYP QCISD INSERTION

Theoretical Study on the Reaction of FeS^+(~6Σ^+,~4Ф) with COS in the Gas Phase: 《Chinese Journal of Structural Chemistry》2010年第12期1848-1856,共9页张令霞胡栋宝杨晓梅马舒野李涛洪谢小光; Supported by NNSFC (20563005);the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province (No. 2008ZC095); The possible reaction mechanisms of FeS＋（6Σ＋ and 4Ф states） with COS in the gas phase have been studied by using density functional theory at the B3LYP/TZVP and B3LYP/6-311＋G＊ levels：the O/S exchange reaction...; 关键词：iron sulfide cation COS reaction mechanism B3LYP

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