基于从头算的孤立条件下α—丙氨酸分子手性转变理论研究  

Theoretical Study on the Chiral Transformation of α-alanine Molecular in Isolated Conditions Based on Ab Initio

作　　者：张新[1] 钱研[2] 罗香怡[1] 赵衍辉[1] 王佐成[1] 

机构地区：[1]白城师范学院物理学院,吉林白城137000 [2]白城师范学院传媒学院,吉林白城137000

出　　处：《吉林师范大学学报（自然科学版）》2014年第4期68-70,73,共4页Journal of Jilin Normal University:Natural Science Edition

基　　金：国家自然科学基金项目(11004076);吉林省科技发展计划资助项目自然科学基金(20130101131JC);白城师范学院科技计划重点项目(2013第A2号)

摘　　要：使用从头算的HF方法,采用6-31G(d)基组,优化了S与R型α—丙氨酸分子的分子几何,计算了优化构型下的电子结构.依据优化后的构型,对α—丙氨酸分子对映体进行了手性转变可能路径的分析.首先,在HF/6-31G(d)水平下进行了手性转变过程的过渡态探索与中间体的几何构型优化,找到了手性转变的可能路径,并得到了反应能垒;而后,又在HF/6-31G(d)水平下对过渡态进行了IRC计算,验证了过渡态的可靠性.By using the HF method based on ab initio,using 6-31G（ d）basis set,the molecular geometry possible configuration of S type and R type α alanine molecules was optimized. The electronic structure of the optimized geometries was calculated. According to the optimized configuration,the possible path of chiral transformation was analyzed for α-alanine molecular enantiomers. First,in the HF/ 6-31G（d）level,the transition state of chiral transition process was explored and the geometries of inter mediates were optimized. The possible path of chiral transition was found. And the energy barrier of the reaction was obtained. Then,in the HF/ 6-31G （d）level,the transition state was calculated using IRC. The reliability of the transition state was verified.

关 键 词：手性 Α-丙氨酸 从头算 过渡态 

分 类 号：O561.4[理学—原子与分子物理]