【摘要】 采用量子化学半经验方法PM3对三种黄酮类化合物的荧光光谱进行了理论研究。对各化合物优化后的构型作了振动分析,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,所有计算结果与实验值基本吻合。更多还原

【Abstract】 A theoretical study on three flavonoid compounds by semi-empirical method is presented in the present paper.Their geometric configurations were optimized by the semi-empirical method RHF/PM3.For all the optimal configurations,there is no imaginary frequency in vibrational analyses.On this basis,the electronic spectra were calculated by CIS method.All the calculated results are basically consistent with experimental values.更多还原