Wang Xiao-bin, Wu Rui-mei, Liu Mu-hua, Zhang Lu-ling, Lin Lei
Guang Pu Xue Yu Guang Pu Fen Xi. 2015 Jun;35(6):1562-6.
The Raman spectra of carbendazim, thiabendazole and benomyl were collected by laser Raman spectrometer. The molecules of the three pesticides were optimized and calculated by B3LYP hybrid functional and 6-31G(d, p) basis set. The results showed that the calculated value anastomosed preferably to measure value. Vibrational modes of pesticide molecules were assigned between 200 and 1 600 cm(-1) range, and found three characteristic peaks of benzimidazole about at 1 015, 1 265 and 1 595 cm(-1). The comparative analysis on the differences of normal Raman spectra, found different characteristic peaks in three pesticide molecules. The results can provide theoretical for analysis Raman spectra of benzimidazole pesticide. This work will promote the research of benzimidazole pesticide residue in food and agricultural products based on Raman spectra.
采用激光拉曼光谱仪采集了多菌灵、噻菌灵和苯菌灵的拉曼光谱。利用B3LYP杂化泛函和6-31G(d, p)基组对这三种农药的分子进行了优化和计算。结果表明，计算值与测量值吻合较好。在200至1600 cm(-1)范围内对农药分子的振动模式进行了归属，发现苯并咪唑的三个特征峰分别位于1015、1265和1595 cm(-1)左右。通过对常规拉曼光谱差异的对比分析，发现三种农药分子存在不同的特征峰。该结果可为苯并咪唑类农药拉曼光谱分析提供理论依据。这项工作将推动基于拉曼光谱的食品和农产品中苯并咪唑类农药残留的研究。
