萘及其1-卤素取代化合物的荧光光谱的量子化学研究  

Quantum Chemical Study on Fluorescence Spectra of Naphthyl and Its 1-naphthyl Halides

作　　者：刘芳玲[1] 张红梅[1] 廖显威[1] 

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2009年第4期490-492,共3页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅自然科学重点基金(2003A086)资助项目

摘　　要：萘及其化合物一般具有较大的共轭体系,是一类良好的电致发光材料.对萘及其卤代化合物的荧光光谱进行了理论研究.在B3LYP/6-31G水平下优化了4种化合物的几何构型.在振动分析中,均未出现虚频率.基于此,在B3LYP/6-31G的水平下计算了该类化合物的荧光光谱,所有计算结果与实验值基本吻合.Napthalene and its compounds generally have a bigger conjugate system. They are good electronic luminescence materials. A theoretical study on fluorescence spectra of four naphthayl halogenated compounds is given in this paper. Their geometric configurations are optimized by ab initio method, at B3LYP/6-31G level. Vibrational analyses are performed, and there is no imaginary frequency in their vibrational spectra. On these bases, their electronic spectra have been calculated by CIS method, at B3LYP/6-31 G level. The calculated results are fundamentally consistent with experimental values.

关 键 词：萘及其化合物 荧光光谱 量子化学 

分 类 号：O625.23[理学—有机化学] O641.121[理学—化学]