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.
出处
《深圳大学学报（理工版）》
EI
CAS
北大核心
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)~~
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
physics and chemistry of material
pentacene
DFT method
frontier orbital
electronic spectra
electronic structure
