水溶液中四种杂环化合物的荧光光谱的理论研究

Studies of fluorescence spectra of the four heterocyclic compounds in solution

采用量子化学半经验方法RHF/AM1对荧光法测定的四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方法分别计算其荧光光谱,并与气相计算的结果进行了对比,显然,在水溶液中的计算结果能更好地符合实验值.

The fluorescence spectra of the four compounds have been studied. Geometric configurations of the four compounds have been optimized by semi-empirical method 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 in better agreement with experimental values than in gas phase.