| 4种香豆素类化合物的结构和荧光光谱 |
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| 引用本文： | 赵颖,王仁国. 4种香豆素类化合物的结构和荧光光谱[J]. 光谱实验室, 2012, 29(1): 275-278. DOI: 10.3969/j.issn.1004-8138.2012.01.067 |
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| 作者姓名： | 赵颖 王仁国 |
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| 作者单位： | 1.四川农业大学生命科学与理学院 625014;2.四川农业大学生命科学与理学院 625014 |
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| 摘 要： | 采用量子化学中密度泛函理论(DFT)的B3LYP方法在6-311G基组下对4种香豆素类化合物进行了构型优化,经振动分析,未出现虚频率.在此基础上用单激发态组态相互作用(CIS)方法在相同水平下分别计算了4种化合物气相的荧光光谱,所得计算值与实验值基本吻合.
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| 关 键 词： | 香豆素类化合物 量子化学 密度泛函理论 荧光光谱 单激发态组态相互作用方法 |
Structure and Fluorescence Spectra of Four Coumarins Compounds |
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| ZHAO Ying , WANG Ren-Guo. Structure and Fluorescence Spectra of Four Coumarins Compounds[J]. Chinese Journal of Spectroscopy Laboratory, 2012, 29(1): 275-278. DOI: 10.3969/j.issn.1004-8138.2012.01.067 |
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| Authors: | ZHAO Ying WANG Ren-Guo |
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| Affiliation: | (College of Biology and Science,Sichuan Agricultural University,Yaan,Sichuan 625014,P.R.China) |
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| Abstract: | The configurations of 4 kinds coumarins compounds were optimized by B3LYP method of density functional theory(DFT) in quantum chemistry in 6-311G basis set,and there was no imaginary frequency by vibrational analysis.On this base,the gas chromatograph fluorescence spectra of 4 kind of compounds were respectively calculated by single excitation configuration interactions(CIS) method in the same level,and all calculated results were basically consistent with experimental values. |
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| Keywords: | Coumarins Compounds Quantum Chemistry DFT Fluorescence Spectra CIS Method |
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