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《Journal of Wuhan University(Natural Science Edition)》 2015-01
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Theoretical Research on Chiral Change Mechanism of Gaseous Lysine Molecules

LIU Fengge;XIN Chunyu;YAN Hongyan;WANG Zuocheng;Clinical Medicine Department No.2,Baicheng Medical College;Physics Department,Baicheng Normal College;Computer Science Department,Baicheng Normal College;Institute of Atomic and Molecular Physics,Jilin University;  
The two kinds of chiral enantiomers of lysine have different features.In this article,we do a research on the chiral shift process of gaseous lysine molecules by calculating in B3LYP/6-311++g(d,p)level based on density functional theory.Furthermore,the chiral transition path reaction potential energy surface of lysine molecule is drawn by looking for the extreme value point structure of the transition state and intermediate,etc.The results show that:to achieve the chiral transition of lysine fromS-type to R-type,five transition states and four intermediates are needed.The first is to achieve the transfer of hydrogen atoms inside the carboxyl group,which needs energy barrier148.3kJ·mol-1.Then the hydrogen atoms on the chiral carbon transfer to the carbonyl group,which needs the greatest energy barrier 318.9kJ·mol-1 in whole process.Finally,the hydrogen atoms on the carbonyl transfer to the other side of chiral carbon atom,achieving the chiral transition fromS-type to R-type.
【Fund】: 国家自然科学基金(11004076);; 吉林省自然科学基金(20130101131JC)资助项目
【CateGory Index】: O629.71
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