水溶液中4种杂环化合物的荧光光谱的理论研究

Study on Fluorescence Spectra of the Four Heterocyclic Compounds in Solution

采用量子化学半经验方法RHF/AM 1对 4种六元杂环化合物进行水溶液中的构型优化 ,经振动分析 ,未出现虚频率。在此基础上用RHF/CIS方法分别计算了它们的荧光光谱 ,并与其气相计算的结果进行了对比 。

The fluorescence spectra of the four compounds have been studied. Geometric configurations of the four compounds have been optimized by semi-empirical mothod RHF/AM1 of quantum chemistry. There is no imaginary frequency in vibrational analysis. Their fluorescence spectra have also been calculated by RHF/CIS. The results of calculation in solution are better agreement with experimental values than in gas phase.