端接基苯甲酸二聚体结构性质的DFT研究  

DFT Study on Structures and Properties of 4-substituted Terminated Benzonic Acid Dimers

作　　者：胡競丹[1] 李权[1] 

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2007年第2期250-252,共3页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省应用基础基金资助项目

摘　　要：采用密度泛函理论在B3LYP/6-31+G*水平上对端接基苯甲酸二聚体进行了几何构型全优化,探讨了端接基CH3、CF3和CH2CH3对分子氢键结构、相互作用能、电荷转移、前线轨道能量等性质的影响,在此基础上使用含时密度泛函理论计算了分子的电子光谱,得到了最大吸收波长λmax.Theoretical study on 4-substituted terminated benzonic acid dimers is carried out by the DFT at B3LYP/6-31 ＋ G ＊ level to obtain optimized equilibrium structures. The effects of 4-substituted terminal group CH3, CF3 and CH2CH3 on hydrogen-bonded structure, interaction energy, charge transfer, energy of frontier molecular orbitals have been investigated. On this basis, the electronic spectra has been calculated by time-dependent density functional theory, and λmax is obtained.

关 键 词：苯甲酸二聚体 含时密度泛函理论 电子光谱 

分 类 号：O641[理学—物理化学]