吉林大学学报（理学版）Issue(4)：825-830,6.DOI:10.13413/j.cnki.jdxblxb.2014.04.38
孤立条件下α-丙氨酸分子手性转变机制的密度泛函理论
Chiral Transformaition Mechanism ofα-Alanine under Isolated Condition by Density Functional Theory
摘要
Abstract
Using density functional theory at the level of B3LYP/6-31 +g(d ,p ),we investigated the chiral transition process of the isolatedα-alanine molecule.Further more,a complete chiral transition path reaction potential energy surface was drawn by looking for the extreme value point structures including the transition state and intermediate,and the geometry and electronic structure properties of extreme value points were also analyzed.The results show that the hydrogen atom on the chiral carbon atom of S-α-alanine molecule can transfer to the other side of the carbon atom via the oxygen atoms of carboxyl atoms as a bridge,to achieve the chiral transition ofα-alanine molecule from S-type to R-type.On this path there is one intermediate and two transition states.The biggest reaction energy barrier is 326.6 kJ/mol derived from the first transition state TS1.关键词
手性/α-丙氨酸/密度泛函理论/过渡态/前线分子轨道Key words
chiral/α-alanine/density functional theory (DFT )/transition state/frontier molecular orbital分类
化学化工引用本文复制引用
王佐成,刘凤阁,吕洋,赵衍辉,于天荣..孤立条件下α-丙氨酸分子手性转变机制的密度泛函理论[J].吉林大学学报（理学版）,2014,(4):825-830,6.基金项目
吉林省科技发展计划项目(批准号:20130101131JC)和白城师范学院科技计划重点项目(批准号:2013第 A2号) （批准号:20130101131JC）
