| 光谱学与光谱分析 |
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| Quantum Chemistry Study on Fluorescence Spectra of Three Aromatic Hydrocarbons |
| ZHANG Shu1,LIU Shan1,SU Yu2,LIAO Xian-wei1* |
1. College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China
2. 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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Received: 2006-05-10
Accepted: 2006-08-20
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Corresponding Authors:
LIAO Xian-wei
E-mail: xuyuanxin@yahoo.com
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| Cite this article: |
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ZHANG Shu,LIU Shan,SU Yu, et al. Quantum Chemistry Study on Fluorescence Spectra of Three Aromatic Hydrocarbons[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2007, 27(07): 1385-1387.
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| URL: |
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https://www.gpxygpfx.com/EN/Y2007/V27/I07/1385 |
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