氨基甲酸酯类农药的密度泛函理论计算及拉曼光谱研究

为了获得氨基甲酸酯类农药分子的分子结构振动信息，应用密度泛函理论(DFT)中的B3LYP杂化泛函和6-31G(d,p)基组对三种氨基甲酸酯类农药(西维因、克百威和涕灭威)分子进行了几何结构优化和频率计算，利用拉曼光谱仪采集了这三种氨基甲酸酯类农药的实验拉曼光谱，并将理论方法计算的拉曼光谱和实验拉曼光谱进行比较。结果表明，理论方法计算的结果与实验值具有很好的匹配性。对三种氨基甲酸酯类农药分子在400～3 200 cm-1范围内的振动频率进行了全面地归属，找到了氨基甲酸酯类农药分子的四个特征峰，分别位于874，1 014，1 162和1 716 cm-1附近。对比分析三种农药实验拉曼光谱的差异，找到三种农药分子各自不同的特征峰。研究结果为氨基甲酸酯类农药的检测分析提供了理论基础，将应用于农产品中氨基甲酸酯类农药残留的鉴别。

Density Functional Theory Calculation and Raman Spectroscopy Studies of Carbamate Pesticides

In order to obtain the molecular structure vibration information of carbamate pesticide,three carbamate pesticides (carbaryl,carbofuran and aldicarb) we re optimized and calculated with B3LYP hybrid functional and 6-31G(d,p) basis set,an d their experimental spectra were collected with the Raman spectrometer .The theoretically calculated spectra were compared with the experimental spectra carefully .The results indicated that the theoretically calculated spectra have a very good match with the experimental spectra .The vibrational peaks of three carbamate pesticides were assigned between the range of 400～3 200 cm-1,and the characteristic peaks of carbamate pesticide were found at 874,1 014,1 162 and 1 716 cm-1 .The characteristic peaks of three carbamate pest icides were found by the contrast of the experimental spectra .The results can provide a theoretical basis for the detection of carbamate pesticide,and will be applied to the identification of carbamate pesticide residues in agricultural products .