| 三种常见农药荧光光谱的量子化学研究 |
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| 引用本文： | 张姝,刘珊,苏宇,廖显威. 三种常见农药荧光光谱的量子化学研究[J]. 光谱学与光谱分析, 2007, 27(7): 1385-1387 |
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| 作者姓名： | 张姝 刘珊 苏宇 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. 川北医学院化学教研室，四川 南充 637007 |
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| 基金项目： | 国家自然科学基金 , 四川省教育厅资助项目 |
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| 摘 要： | 扑海因、啶虫脒和西维因是几种较为常用的农药分子。文章对此三种化合物分子的荧光光谱进行了理论研究。在B3LYP/6-31G水平下优化了这三种化合物的几何构型。在振动分析中，均未出现虚频率。基于此，在B3LYP/6-31+G的水平下计算了该类化合物的荧光光谱，所有计算结果与实验值基本吻合。此外，作者还发现扑海因分子中形成了分子内氢键，但是不太稳定，其键长为0.234 8 nm左右。
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| 关 键 词： | 农药分子 荧光光谱 量子化学 |
| 文章编号： | 1000-0593（2007）07-1385-03 |
| 收稿时间： | 2006-05-10 |
| 修稿时间： | 2006-05-102006-08-20 |
Quantum Chemistry Study on Fluorescence Spectra of Three Aromatic Hydrocarbons |
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| ZHANG Shu,LIU Shan,SU Yu,LIAO Xian-wei. Quantum Chemistry Study on Fluorescence Spectra of Three Aromatic Hydrocarbons[J]. Spectroscopy and Spectral Analysis, 2007, 27(7): 1385-1387 |
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| Authors: | ZHANG Shu LIU Shan SU Yu LIAO Xian-wei |
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| Affiliation: | 1. College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China2. Teaching and Research Group of Chemistry,Northern Sichuan Medical College,Nanchong 637007,China |
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| Abstract: | A theoretical study on fluorescence spectra of three common pesticide compounds, iprodione,acetamiprid and carbaryl,is reported in the present paper.Their geometric configurations were optimized by ab initio method at B3LYP/6-31G level. Vibrational analyses were performed,and there was no imaginary frequency in their vibrational spectra.On these bases,their electronic spectra were calculated by CIS method at B3LYP/6-31 G level.The calculated results are basically consistent with the experimental values.In addition,the results also indicate that the intramolecular hydrogen bonding in N-1 compound has formed and the bond length is about 0.234 8 nm. |
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| Keywords: | Pesticide compounds Fluorescence spectra Quantum chemistry |
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