苯环己胺异构体的密度泛函理论计算  

Density Functional Theory Calculation for Phencyclohexylamine Isomers

作　　者：张绍飞[1] 范英芳[1] 

机构地区：[1]山西大学分子科学研究所,山西太原030006

出　　处：《山西大学学报（自然科学版）》2009年第A02期61-63,共3页Journal of Shanxi University(Natural Science Edition)

基　　金：山西省自然科学基金（2007011025）;山西省留学归国基金

摘　　要：采用密度泛函理论中的B3LYP方法对苯环己胺的7种异构体进行了结构优化、频率分析和单点能计算，并分析了最稳定异构体的前线分子轨道和红外吸收光谱．研究表明，异构体7为最稳定异构体；电子从HOMO向LU—M0的跃迁过程实质是电子云从氨基的N原予向苯环转移的过程；分子从基态转化为激发态时，红外吸收频率增大．The seven structures of phencyclohexylamine isomers were optimized, their frequencies and sin- gle-point energies were calculated by using the Density Functional Theory（DFT） with B3LYP method. The calculation results showed that the isomer 7 was the most stable one. The electron distribution of the frontier molecular orbits indicate that the process of electrons transition from HOMO to LUMO was essentially the one of electron cloud transfer from the N-atom in the amino to the benzene ring. The infrared absorption spectrum of isomer 7 was analyzed and it demonstrates the fact that the infrared absorption frequency will increase when the ground-state structure of isomer change into excited-state.

关 键 词：苯环己哌啶 异构体 密度泛函理论 

分 类 号：O641[理学—物理化学]