摘要
基于密度泛函理论的B3LYP方法,采用6-31+g(d,p)基组,对孤立条件下布洛芬分子的手性转变过程进行研究.通过寻找反应过程中包括过渡态和中间体的各极值点结构,绘制了布洛芬分子手性转变路径反应势能面,分析了各极值点的几何和电子结构特性.结果表明:布洛芬实现从S型到R型手性转变的反应路径有两条.路径1包括三个过渡态和两个中间体,路径2包括四个过渡态和三个中间体.反应路径上最大的能垒是73.54 Kcal/mol,来源于手性碳上的氢向羧基上的氧转移.这一研究为进一步实现一些有重要应用价值的点手性分子手性转变反应调控提供了理论参考.
In this article, we do a research on the chiral shift process of the isolated alpha alanine molecule using the basis set of 6-31＋g（d,p）, which is based on density functional theory B3LYP.Further more, the chiral transition path reaction potential energy surface of ibuprofen molecule is drawn by looking for the extreme value point structure including the transition state and intermediate.Finally, the geometry and electronic structure properties of extreme value point are also analyzed.The results show that there are two achieve reaction paths of ibuprofen from S -type to R-type.Path 1 consists of three transition states and two intermediate states .Path 2 includes four transition states and three intermediate states.On the reaction path, the greatest barrier which is from the transfer of hydrogen in chiral carbon to oxygen in carboxyl , is 73.54 Kcal /mol.The research provides a theoretical reference to further real-ize some important application value over the chiral transition reaction control of point chiral molecule .
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2015年第2期173-180,共8页
Journal of Atomic and Molecular Physics
基金
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)
关键词
手性
布洛芬
密度泛函理论
过渡态
Chiral
Ibuprofen
Density functional theory
Transition state
