Quantum Chemistry Study on Fluorescence Spectra of Three Flavonoid Compounds
SU Yu1, LIAO Xian-wei2*, LIU Shan2, DENG Jia-li2
1. Teaching and Research Group of Chemistry, Northern Sichuan Medical College, Nanchong 637007, China 2. Department of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China
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.
苏宇1,廖显威2*, 刘珊2,邓嘉莉2 . 三种黄酮类化合物荧光光谱的量子化学研究[J]. 光谱学与光谱分析, 2006, 26(06): 1084-1087.
SU Yu1, LIAO Xian-wei2*, LIU Shan2, DENG Jia-li2 . Quantum Chemistry Study on Fluorescence Spectra of Three Flavonoid Compounds. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2006, 26(06): 1084-1087.
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