三种常见农药荧光光谱的量子化学研究  

Quantum Chemistry Study on Fluorescence Spectra of Three Aromatic Hydrocarbons

作　　者：张姝[1] 刘珊[1] 苏宇[2] 廖显威[1] 

机构地区：[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

出　　处：《光谱学与光谱分析》2007年第7期1385-1387,共3页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金重点项目(20134020);四川省教育厅重点科研资助项目(2003A086)资助

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。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.

关 键 词：农药分子 荧光光谱 量子化学 

分 类 号：O657.3[理学—分析化学]