取代并五苯电子结构与光谱的密度泛函研究  

DFT study on electronic structures and spectra properties of substituent pentacene connected with electron donating and withdrawing groups

作　　者：刘亚伟[1] 牛芳芳[1] 曾鹏举[1] 王明良[2] 连加荣[1] 牛憨笨[1] 

机构地区：[1]深圳大学光电工程学院,深圳518060 [2]深圳大学化学与化工学院,深圳518060

出　　处：《深圳大学学报（理工版）》2010年第3期267-272,共6页Journal of Shenzhen University(Science and Engineering)

基　　金：国家自然科学基金资助项目(20972097)~~

摘　　要：用量子化学密度泛函理论(density functional theory,DFT)对并五苯和15种取代并五苯分子在B3LYP/6-31G(d)水平上进行几何构型的全优化研究,探讨给电子取代基(—OCH3)和吸电子取代基(—F、—CN)对并五苯分子净电荷分布和前线分子轨道能的影响规律,采用含时密度泛函理论(time-de-pendent density functional theory,TD-DFT)计算激发态的电子吸收光谱.结果表明,取代基团的引入显著影响了并五苯分子的净电荷分布、分子能级和光电性能.The geometric structures of pentacene and fifteen substituent pentacene were optimized at B3LYP/6-31G （d） level by Density Functional Theory （DFT） method. The regularities of substituent effects of the electron-donaring group （-OCH3 ） and the electron-withdrawing group （-CN and -F） on electronic structure and the frontier molecular orbital energies of pentacene were investigated. On the same basis, the electronic absorption spectra of the excited state were calculated by time-dependent density functional theory. The computed results show that the introducing of substituent groups significantly affected the electronic structure, frontier molecular orbital energies and optoelectronic property of pentacene.

关 键 词：材料物理与化学 并五苯 密度泛函理论 前线轨道 电子光谱 电子结构 

分 类 号：O641.121[理学—物理化学]