Huang Shuang-gen, Hu Jian-ping, Liu Mu-hua, Wu Rui-mei, Wang Xiao-bin
Guang Pu Xue Yu Guang Pu Fen Xi. 2017 Mar;37(3):766-71.
In order to obtain the molecular structure vibration information of carbamate pesticide, three carbamate pesticides (carbaryl, carbofuran and aldicarb) were optimized and calculated with B3LYP 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.
为了获得氨基甲酸酯类农药的分子结构振动信息，采用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）进行了优化和计算，并用拉曼光谱仪采集了它们的实验光谱。将理论计算光谱与实验光谱进行了仔细比较。结果表明，理论计算光谱与实验光谱匹配良好。三种氨基甲酸酯类农药的振动峰归属在400～3200 cm-1范围内，在874、1014、1162和1716 cm-1处发现了氨基甲酸酯类农药的特征峰。通过实验光谱的对比找出了三种氨基甲酸酯类农药的特征峰。该结果可为氨基甲酸酯类农药的检测提供理论依据，并将应用于农产品中氨基甲酸酯类农药残留的鉴定。
