新型硫靛染料发色体吸收光谱的理论研究  

Theoretical study on absorption spectrum for novel thioindigo chromophores

作　　者：薛运生[1] 贡雪东[2] 

机构地区：[1]徐州医学院药学系,江苏徐州221004 [2]南京理工大学化工学院,江苏南京210094

出　　处：《化学研究与应用》2008年第4期433-437,共5页Chemical Research and Application

基　　金：徐州医学院课题资助项目(07KJ51)

摘　　要：The geometrical structures of a series of thioindigo compounds have been optimized by using ab initio HF and DFT-B3LYP method.Subsequently,Time-dependent density functional theory(TD-DFT) and semi-empirical ZINDO approach have been employed to calculated electronic absorption spectrum of thioindigo.The effect of the change of electron-donating group and the extension of chromophore on the electronic spectrum was investigated,and good results were achieved compared with the experimental data.It was shown that,absorption band of chromophore suffers bathochromic shift when electron-donating capability was increased and minor hypsochromic shift when the chromophore was extended.In addition,the frontier molecular orbital composition was analysed by natural population analysis,which indicated that the main absorption spectrum originate from the π→π*electronic transition among the molecular orbitals.The geometrical structures of a series of thioindigo compounds have been optimized by using ab initio HF and DFT - B3LYP method, Subsequently, Time - dependent density functional theory （TD - DFT） and semi - empirical ZINDO approach have been employed to calculated electronic absorption spectrum of thioindigo. The effect of the change of electron - donating group and the extension of ehromophore on the electronic Spectrum was investigated, and good results were achieved compared with the experimental data. It was shown that, absorption band of ehromophore suffers bathoehromie shift when electron -donating capability was increased and minor hypsoehromie shift when the ehromophore was extended. In addition, the frontier molecular orbital composition was analysed by natural population analysis, which indicated that the main absorption spectrum originate from the π→π^＊ electronic transition among the molecular orbitals.

关 键 词：硫靛染料 发色体 含时密度泛函理论 ZINDO 电子吸收光谱 

分 类 号：O641.121[理学—物理化学]