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《Journal of Jilin University(Science Edition)》 2014-04
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Chiral Transformaition Mechanism of α-Alanine under Isolated Condition by Density Functional Theory

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;  
Using density functional theory at the level of B3LYP/6-31+g(d,p),we investigated the chiral transition process of the isolatedα-alanine molecule.Further more,a complete chiral transition path reaction potential energy surface was drawn by looking for the extreme value point structures including the transition state and intermediate,and the geometry and electronic structure properties of extreme value points were also analyzed.The results show that the hydrogen atom on the chiral carbon atom of S-α-alanine molecule can transfer to the other side of the carbon atom via the oxygen atoms of carboxyl atoms as a bridge,to achieve the chiral transition ofα-alanine molecule fromS-type to R-type.On this path there is one intermediate and two transition states.The biggest reaction energy barrier is 326.6kJ/mol derived from the first transition state TS1.
【Fund】: 吉林省科技发展计划项目(批准号:20130101131JC);; 白城师范学院科技计划重点项目(批准号:2013第A2号)
【CateGory Index】: O621.13
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【Citations】
Chinese Journal Full-text Database 2 Hits
1 GONG Yan, YI Fang, WANG Wenqing ** (Institute of applied chemistry, College of chemistry, Peking University, Beijing 100871,China);Temperature-Dependent Polarized Raman Study of D- and L-Alanine Single Crystals[J];Chinese Journal of Light Scattering;2002-03
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【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
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7 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
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9 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
10 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
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