15种苯并咪唑类药物的密度泛函理论和含时密度泛函理论研究  

Density functional theory and time-dependent density functional theory study on 15 benzimidazoles

作　　者：陈亚飞 罗平 梁峻毅 郑玉国 张仟春[1,2] CHEN Yafei;LUO Ping;LIANG Junyi;ZHENG Yuguo;ZHANG Qianchun(School of Biology and Chemistry,Xingyi Normal University for Nationalities,Xingyi,Guizhou 562400,China;Key Laboratory of Chemical Synthesis and Environmental Pollution Control-Remediation Technology of Guizhou Province,Xingyi Normal University for Nationalities,Xingyi,Guizhou 562400,China;School of Mathematical Sciences,Xingyi Normal University for Nationalities,Xingyi,Guizhou 562400,China)

机构地区：[1]兴义民族师范学院生物与化学学院,贵州兴义562400 [2]兴义民族师范学院贵州省化学合成及环境污染控制和修复技术特色重点实验室,贵州兴义562400 [3]兴义民族师范学院数学科学学院,贵州兴义562400

出　　处：《贵州师范大学学报（自然科学版）》2020年第2期59-63,84,共6页Journal of Guizhou Normal University：Natural Sciences

基　　金：国家自然科学基金(21505115);贵州省教育质量提升项目(2017014);贵州省普通高等学校科技拔尖人才支持计划(黔教合KY字[2018]078);贵州省教育厅青年科技人才成长项目(黔教合KY字[2016]331);兴义民族师范学院大学生创新实践基地(xysydcjd03)。

摘　　要：通过采用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)计算15种苯并咪唑类药物分子的量子化学性质。在DFT、TDDFT及B3LYP/6-31+G*组合条件下优化几何结构,确定其药物分子的最高占有轨道、最低未占据轨道、电子亲和性、电子亲电性和电负性等,探究各种因素对分子得失电子能力的影响,从而为今后苯并咪唑类药物结构性能和活性实验提供一定的理论依据。In this study,the density functional theory(DFT)and time-dependent density functional theory(TDDFT)was adopted to deal with quantum chemical properties of 15 benzimidazoles medicine molecule.The geometric structure was optimized by using DFT and TDDFT under the combination condition of B3LYP/6-31+G*.The highest occupied orbital,lowest unoccupied orbital,electron affinity,electron electrophilicity and electronegativity of medicine molecule were determined.The effects of various factors on the molecular gain and loss of electrons were discussed,which provided a theoretical basis for future experiments on the structural properties and activity of benzimidazoles.

关 键 词：苯并咪唑 密度泛函理论 含时密度泛函理论 B3LYP 

分 类 号：O641[理学—物理化学]