4种香豆素类化合物的结构和荧光光谱  

Structure and Fluorescence Spectra of Four Coumarins Compounds

作　　者：赵颖[1] 王仁国[1] 

机构地区：[1]四川农业大学生命科学与理学院

出　　处：《光谱实验室》2012年第1期275-278,共4页Chinese Journal of Spectroscopy Laboratory

摘　　要：采用量子化学中密度泛函理论(DFT)的B3LYP方法在6-311G基组下对4种香豆紊类化合物进行了构型优化,经振动分析,未出现虚频率。在此基础上用单激发态组态相互作用(CIS)方法在相同水平下分别计算了4种化合物气相的荧光光谱,所得计算值与实验值基本吻合。The configurations of 4 kinds coumarins compounds were optimized by B3LYP method of density functional theory（DFT） in quantum chemistry in 6-311G basis set,and there was no imaginary frequency by vibrational analysis.On this base,the gas chromatograph fluorescence spectra of 4 kind of compounds were respectively calculated by single excitation configuration interactions（CIS） method in the same level,and all calculated results were basically consistent with experimental values.

关 键 词：香豆素类化合物 量子化学 密度泛函理论 荧光光谱 单激发态组态相互作用方法 

分 类 号：O657.3[理学—分析化学]