强电场对硫辛酸分子性质的影响  

Influence of Strong Electrical Fields on the Properties of Lipoic Acid Molecular

作　　者：陈琳 吴宇 宋谋胜 黄帅 CHEN Lin;WU Yu;SONG Mousheng;HUANG Shuai(Big Date Institute,Tongren University,Tongren,Guizhou 554300,China;Department of Physics and Electronics,Gui Zhou Nomal University,Guiyang,Guizhou 550025,China)

机构地区：[1]铜仁学院大数据学院,贵州铜仁554300 [2]贵州师范学院物理与电子科学学院,贵州贵阳550025

出　　处：《铜仁学院学报》2018年第6期74-77,80,共5页Journal of Tongren University

基　　金：国家自然科学基金项目(11604246);贵州省教育厅科研项目(KY[2015]458);贵州省科技厅联合基金项目(LH[2015]7232)

摘　　要：利用密度泛函方法 B3LYP,采用6-311G基组对硫辛酸分子结构进行优化,计算了能量和分子振动频率,计算分别在无外加电场和外加电场条件下进行。在无电场作用时,硫辛酸的羧基和二硫五元杂环区具有较高的电荷分布,应为分子的化学活性区域;外加电场作用对于硫辛酸分子构象有显著影响,同时电荷分布与分子轨道键组成发生改变,当电场强度达到一定值时,其前线轨道的位置都将发生转移。In this paper, lipoic acid molecular structures were optimized using density functional method B3LYP basing on the 6-311-G basis set level. Furthermore, the molecular orbitals energy and vibration frequency of lipoic acid molecular were calculated under the absence and presence of external electric field conditions. The results showed that the carboxyl group and the double-sulfur-five ring were activity centers with high electronic charge density under the absence of external electric field condition. Additionally, the molecular conformation（bond length, bond angle, dihedral） of lipoic acid molecular was significantly influenced by external electric field and the charge distribution and molecular orbital key changed, which led the frontier orbital of lipoic acid molecular to shift.

关 键 词：硫辛酸 密度泛函方法 前线轨道 

分 类 号：R392[医药卫生—免疫学]