| 六种香豆素类染料荧光光谱的量子化学研究 |
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| 引用本文： | 张姝,谢永红,谭英雄,陈国力,廖显威.六种香豆素类染料荧光光谱的量子化学研究[J].光谱学与光谱分析,2009,29(12):3323-3326. |
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| 作者姓名： | 张姝 谢永红 谭英雄 陈国力 廖显威 |
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| 作者单位： | 1. 四川师范大学化学与材料科学学院，四川 成都 610066
2. 内江师范学院化学与生命科学学院，四川 内江 641000 |
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| 基金项目： | 国家自然科学基金重点项目，四川省教育厅重点科研项目 |
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| 摘 要： | 采用量子化学半经验方法AM1对6种香豆素类染料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： | 香豆素类染料 荧光光谱 量子化学 CIS |
| 收稿时间： | 2008-12-12 |
Quantum Chemistry Study on Fluorescence Spectra of Six Coumarin Dyes |
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| ZHANG Shu,XIE Yong-hong,TAN Ying-xiong,CHEN Guo-li,LIAO Xian-wei.Quantum Chemistry Study on Fluorescence Spectra of Six Coumarin Dyes[J].Spectroscopy and Spectral Analysis,2009,29(12):3323-3326. |
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| Authors: | ZHANG Shu XIE Yong-hong TAN Ying-xiong CHEN Guo-li LIAO Xian-wei |
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| Institution: | 1. College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China2. College of Chemistry and Life Science, Neijiang Normal University, Neijiang 641000, China |
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| Abstract: | A theoretical study on fluorescence spectra of six coumarin dyes is given in the present paper.Their geometric configurations were optimized by semi-empirical method AM1.For all optimal configurations,there is no imaginary frequency in vibrational analysis.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: | CIS Coumarin dyes Fluorescence spectra Quantum chemistry CIS |
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