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《Journal of Baicheng Normal University》 2014-03
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Transition-State Theory Study on the Isomerism of Alpha Alanine Carbon Skeleton under Isolated Condition

ZHAO Yan-hui;ZHANG Xin;Physics Department,Baicheng Normal College;  
We used the B3 LYP method based on density functional theory with the 6- 31 + g( d,p) basis set and Gaussian03 in this paper. First,in open shell condition we studied the transition- state of carbon skeleton isomerism of chiral Alpha Alanine under isolated condition,and calculated the reaction energy barrier. Then we optimized the fine structure of transition- state on the two directions on the imaginary vibration mode,got the reactant and the outcome of transition- state that are s- type and R- type structure of Alpha Alanine.
【Fund】: 吉林省科技发展计划资助项目自然科学基金(20130101131JC);; 白城师范学院科技计划重点项目(2013第A2号)“基于限域效应的手性分子筛选理论研究”的研究成果之一
【CateGory Index】: O561
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【Citations】
Chinese Journal Full-text Database 2 Hits
1 LIU Feng-ge;ZHAO Yan-hui;ZHANG Xin;MA Hong-yuan;WANG Zuo-cheng;Department II of Medical Science,Baicheng Medical College;College of Physics,Baicheng Normal University;;Theoretical Study on Structural Characteristics of Chiral Ibuprofen Molecule[J];Journal of Baicheng Normal University;2013-05
2 LIU Feng-ge;ZHAO Yan-hui;QIAN Yan;LUO Xiang-yi;MA Hong-yuan;YU Tian-rong;WANG Zuo-cheng;Medicine two Department,Baicheng Medical College;Physics Department,Baicheng Normal College;Media Department,Baicheng Normal College;;Theoretical Study on the Structural Characteristics of Chiral Alpha Alanine Under Isolated Condition[J];Jilin Normal University Journal(Natural Science Edition);2013-04
【Co-citations】
Chinese Journal Full-text Database 10 Hits
1 ZHU Guang-lai~(1,2),LI Chun-yan~1,XU Xin-sheng~1,CUI Zhi-feng~1 (1. College of Physics and Electrical Information, 2. Library, Anhui Normal University, Wuhu 241000, China);GROUP THEORY AND THE TERMS OF HETERONUCLEAR DIATOMIC MOLECULAR[J];Journal of Anhui Normal University(Natural Science);2003-04
2 LI Xiu-ping1,REN Qiang2,ZHOU Han2(1.North University of China,Taiyuan 030051,China;2.Research Institute of Petroleum Processing,Beijing 100083,China);Molecular Simulation on Cross-linking Reaction of PVC/NBR[J];Journal of Materials Science and Engineering;2012-04
3 LONG Wei, XU Wen-yuan, DU Rui-huan, HAO Wei (East China Jiaotong University, Nanchang 330013, China);The Pyrolysis Mechanism of 1,1,2,2-Tetramethyl-1,2-Dichlorodisilane[J];Guangzhou Chemistry;2010-01
4 ZHAO Xiu-ying SUN Tao WANG Yi-bo(Key Laboratory of Guizhou High Performance Computational Chemistry,Department of Chemistry,Guizhou University,Guiyang,Guizhou 550025,China);Study on Application of Model Core Potential to Intermolecular Interaction[J];Guizhou Science;2011-05
5 LIU Feng-ge;ZHAO Yan-hui;ZHANG Xin;MA Hong-yuan;WANG Zuo-cheng;Department II of Medical Science,Baicheng Medical College;College of Physics,Baicheng Normal University;;Theoretical Study on Structural Characteristics of Chiral Ibuprofen Molecule[J];Journal of Baicheng Normal University;2013-05
6 SUI Peng-fei;ZHAO Yin-chang;DAI Zhen-hong;Computational Physics Laboratory,Institute of Opto-electronic Information Technology,Yantai University;;Study of symmetry classification for energy bands in fluorographene[J];College Physics;2014-02
7 Yang Shengyong; Xiao Shenxiu; Chen Tianlang ;Wang Rongsun (Institute of Chemistry Sichuan University Chengdu 610064);The Electronic Structures of Dawson-type Heteropoly Anion Molybdodisulfate[J];CHINESE JOURNAL OF CHEMICAL PHYSICS;2000-01
8 YANG Zhong-zhi1,ZHOU Wei-wei2(1.School of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China; 2.School of Physics and Electronic Technology,Liaoning Normal University,Dalian 116029,China);Study on the overlap integral of Mulliken population analysis[J];Journal of Liaoning Normal University(Natural Science Edition);2012-03
9 Wu Weirong,Yue Chengyang(Department of Chemistry and Chemical Engineering,Key Laboratory of Inorganic Chemistry in Universities of Shandong(Jining University),Jining University,Qufu 273155);DFT Investigation on the Production Channels for the Reaction of SiC with C_2H_4[J];Chemistry;2013-08
10 WANG Zuocheng;LIU Fengge;L Yang;ZHAO Yanhui;YU Tianrong;College of Physics,Baicheng Normal University;Institute of Atomic and Molecular Physics,Jilin University;Department of Medicine Two,Baicheng Medical College;Center of Network Management,Baicheng Normal University;;Chiral Transformaition Mechanism of α-Alanine under Isolated Condition by Density Functional Theory[J];Journal of Jilin University(Science Edition);2014-04
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