吉林大学学报（理学版）2017，Vol.55Issue(6)：1607-1613,7.DOI:10.13413/j.cnki.jdxblxb.2017.06.47
双水协同作用下苯丙氨酸分子的手性转变机制
Chiral Transition Mechanism of Phenylalanine Molecule under Cooperative Action of Dual-H2 O
摘要
Abstract
Using the method of density functional theory B3LYP,we investigated the chiral transition process of the phenylalanine molecule under the cooperative action of dual-H 2 O at the level of 6-311+G(2df ).We drew a complete reaction potential energy surface for chiral transition path of phenylalanine molecule by finding the structures of the extreme value points including the transition states and intermediates,and analyzed the geometric and electronic structure properties of extreme value points.The results show that the H atom on the chiral C atom of S-phenylalanine molecule can transfer to the other side of the C atom via the O atoms of carboxyl atoms as a bridge,and achieve the chiral transition of phenylalanine molecule from S-type to R-type. On this path there are four intermediates and five transition states.The maximum reaction energy barrier is 173.8081 kJ/mol, which comes from the second transition state TS2-S-Phe&2 H 2 O-2.关键词
手性/苯丙氨酸/过渡态/双水Key words
chirality/phenylalanine/transition state/dual-H 2 O分类
化学化工引用本文复制引用
祝颖,曹殿均,李德禄..双水协同作用下苯丙氨酸分子的手性转变机制[J].吉林大学学报（理学版）,2017,55(6):1607-1613,7.基金项目
吉林省教育厅"十二五"科学技术研究项目(批准号:吉教科合字[2012326]). （批准号:吉教科合字[2012326]）
