摘要
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874,1 014,1162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。
In order to obtain the molecular structure vibration information of carbamate pesticide,three carbamate pesticides(carbaryl,carbofuran and aldicarb) were optimized and calculated with B3 LYP hybrid functional and 6-31G(d,p) basis set,and 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 pesticides 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.
引文
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