4种香豆素类化合物的结构和荧光光谱

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。

Structure and Fluorescence Spectra of Four Coumarins Compounds

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.