【摘要】 采用量子化学半经验方法RHF/AM1对3种大豆异黄酮化合物的荧光光谱进行了理论研究.首先采用能量梯度法对化合物的构型进行优化,对优化后的构型作振动分析,结果均未出现虚频率.在此基础上,采用单激发组态相互作用方法(CIS)计算荧光光谱,计算结果与实验值基本吻合.更多还原

【Abstract】 In this paper a theoretical study on 3 kinds of soybean isoflavone compounds is given by semi-empirical method RHF/AM1.Their geometric configurations have been optimized by energy gradient method.For all optimal configurations,there is no imaginary frequency in vibrational analyses.On this basis,the electronic spectra have been calculated by CIS method.All calculated results are basically consistent with experimental values.更多还原