摘要
采用量子化学半经验方法AM1对3种黄酮类化合物的荧光光谱进行了理论研究。在B3LYP/6-311G水平下优化了3种化合物的几何构型,在振动分析中,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)计算其荧光光谱,计算结果与实验值基本吻合。本文对黄酮类化合物的开发与应用具有一定的理论参考价值。
The theoretical study on fluorescence spectra of three flavonoid compounds was introduced by semi-empirical method AM1.Their geometric configurations were optimized at B3LYP/6-311G level.For all optimal configurations,there was no imaginary frequency in vibrational analysis.On this basis,the fluorescence spectra were calculated by CIS method.All calculated results were basically consistent with experimental values,which provides theoretical suggestions to the development and application of flavonoids.
出处
《光谱实验室》
CAS
CSCD
2012年第2期663-667,共5页
Chinese Journal of Spectroscopy Laboratory
基金
国家自然科学基金(20503018)
四川省自然科学基金(05JY029-038-2)
四川省教育厅重点项目基金(09ZA096)
