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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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