| 三种黄酮类化合物荧光光谱的量子化学研究 |
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| 引用本文： | 苏宇,廖显威,刘珊,邓嘉莉.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(6):1084-1087. |
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| 作者姓名： | 苏宇 廖显威 刘珊 邓嘉莉 |
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| 作者单位： | 1. 川北医学院化学教研室,四川,南充,637007
2. 四川师范大学化学与材料科学学院,四川,成都,610066 |
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| 基金项目： | 国家高技术研究发展计划(863计划)
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四川省教育厅资助项目 |
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| 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.
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| 关 键 词： | 黄酮 荧光光谱 量子化学 CIS |
| 文章编号： | 1000-0593（2006）06-1084-04 |
| 收稿时间： | 2005-08-08 |
| 修稿时间： | 2005-11-18 |
Quantum Chemistry Study on Fluorescence Spectra of Three Flavonoid Compounds |
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| SU Yu,LIAO Xian-wei,LIU Shan,DENG Jia-li.Quantum Chemistry Study on Fluorescence Spectra of Three Flavonoid Compounds[J].Spectroscopy and Spectral Analysis,2006,26(6):1084-1087. |
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| Authors: | SU Yu LIAO Xian-wei LIU Shan DENG Jia-li |
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| 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. |
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| Keywords: | Flavonoid Fluorescence spectra Quantum chemistry CIS |
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