Density Functional Theory Calculation and Raman Spectroscopy Studies of Carbamate Pesticides
HUANG Shuang-gen1, 2, HU Jian-ping1*, LIU Mu-hua2, WU Rui-mei2, WANG Xiao-bin2
1. Key Laboratory of Modern Agriculture Equipment and Technology，Ministry of Education，Jiangsu University，Zhenjiang 212013，China 2. Optics-Electrics Application of Biomaterials Lab，Jiangxi Agricultural University，Nanchang 330045，China
Abstract：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.
黄双根1, 2，胡建平1*，刘木华2，吴瑞梅2，王晓彬2 . 氨基甲酸酯类农药的密度泛函理论计算及拉曼光谱研究 [J]. 光谱学与光谱分析, 2017, 37(03): 766-771.
HUANG Shuang-gen1, 2, HU Jian-ping1*, LIU Mu-hua2, WU Rui-mei2, WANG Xiao-bin2 . Density Functional Theory Calculation and Raman Spectroscopy Studies of Carbamate Pesticides . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2017, 37(03): 766-771.
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