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《Journal of Jilin University(Science Edition)》 2015-01
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α-Alanine Molecule Chiral Shift Mechanism in Water

WANG Zuocheng;TONG Hua;WANG Liping;ZHAO Yanhui;YU Tianrong;MEI Zemin;College of Physics,Baicheng Normal University;Institute of Atomic and Molecular Physics,Jilin University;College of Chemistry,Baicheng Normal University;  
Based on density functional theory,theα-alanine molecule chiral transition mechanism in water was investigated. Having found the structures of heterogeneous transition states and intermediates at peak energy values ofα-alanine in water,we drew up the potential energy surface of chiral hydrogen transfer isomerization processesα-alanine molecule in water.Compared with the isolated chiral transition,those with single or two water molecules as hydrogen transfer bridges made the transfer process energy barrier for H from chiral C to carbonyl O reduced from 325.5kJ/mol to200.6,173.0kJ/mol respectively,and the energy barrier for H from carbonyl O to the other side of chiral C reduced from 229.2kJ/mol to 105.3,73.5kJ/mol respectively.The results reveal water molecules catalyze the chiral enantiomer transformation process ofα-alanine,illustrating apossible source of a very small amount of D-alanine in vivo,which is due to water participiting in L-alanine chiral transition.
【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】: O629.71
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