吉林大学学报（理学版）2018，Vol.56Issue(2)：426-431,6.DOI:10.13413/j.cnki.jdxblxb.2018.02.40
双水环境中Phe分子的手性转变机制
Chiral Transition Mechanism of Phenylalanine Molecule in Situation of Dual-Water
摘要
Abstract
Using the method of density functional theory B3LYP,we investigated the chiral transition process of the phenylalanine molecule in the situation of dual-water at the level of 6-3 1 1+G(2df). We drew a reaction potential energy surface for chiral transition path by finding the structures of 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-3-Phe&2 H2O-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-3-Phe&2 H2O-type to R-3-Phe&2 H2O-type. On this path there are four intermediates and five transition states.The maximum reaction energy barrier is 221.854 8 kJ/mol, which comes from the fourth transition state TS2-R-3-Phe&2 H2O.关键词
手性/苯丙氨酸/过渡态/密度泛函理论Key words
chirality/phenylalanine/transition state/density functional theory分类
化学化工引用本文复制引用
祝颖,曹殿钧,陈洪斌..双水环境中Phe分子的手性转变机制[J].吉林大学学报（理学版）,2018,56(2):426-431,6.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 （）
2014545]). （）
