吉林大学学报（理学版）2016，Vol.54Issue(6)：1429-1436,8.DOI:10.13413/j.cnki.jdxblxb.2016.06.44
单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 Mono-H2 O
摘要
Abstract
Based on density functional theory at the level of B3LYP/6-31 1 +G(2df ),we investigated the chiral transition process of the phenylalanine molecule under the cooperative action of mono-H 2 O. Further more, we drew a complete chiral transition path reaction potential energy surface of phenylalanine molecule by searching for the extreme value point structures including 5 transition states and 4 intermediate,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 chiral C atom via the O atoms of carboxyl as a bridge under the cooperative action of mono-H 2 O,to achieve the chiral transition of phenylalanine molecule from S-type to R-type.On this path there is 4 intermediate and 5 transition states.The maximum reaction energy barrier is 200.5 88 2 kJ/mol,which comes from the fourth transition state TS2-R-Phe&1 H 2 O-2 .关键词
手性/苯丙氨酸/过渡态Key words
chiral/phenylalanine/transition state分类
化学化工引用本文复制引用
陈洪斌,王艳玲,欧仁侠..单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）,2016,54(6):1429-1436,8.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] （）
吉教科合字[2014545]) （）
