“双”吡唑啉类化合物的荧光光谱理论研究

Study on Fluorescence Spectra of Four Kinds of Pyrazoline Dimers

采用量子化学半经验方法RHF/AM 1,RHF/PM3对 4种“双”吡唑啉衍生物进行构型优化 ,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 。

The fluorescence spectra of four kinds of pyrazoline dimers have been studied. Their geometric configurations have been optimized by semi-empirical method RHF/AM1 of quantum chemistry. There is no imaginary frequency in vibrational analysis. Their fluorescence spectra hive also been calculated by RHF/CIS. The results of the calculation are essentially consistent with the experimental values.