Huang Shuang-gen, Wu Yan, Hu Jian-ping, Liu Mu-hua
Guang Pu Xue Yu Guang Pu Fen Xi. 2017 Jan;37(1):135-40.
Organophosphorus pesticides were often used for prevention and control disease and insect of plant, and are acute toxic to human and livestock by anti-ache activity. The molecular geometry of three organophosphorus pesticides(dimethoate, trichlorfon and phosalone) were constructed on Gauss View3.07, and Density functional theory (DFT) was used to optimize and calculate the vibrational wavenumbers of three organophosphorus pesticides by B3LYP hybrid functional and 6-31G(d, p) basis set. The experimental spectra of three organophosphorus pesticides were compared with the theoretically calculated spectra and Surface-enhanced Raman Scattering spectra (SERS). The results indicated that the experimental spectra and theoretically calculated spectra of three organophosphorus pesticides have a very good match. The Raman peaks of three organophosphorus pesticides were roundly assigned between the range of 400～1 800 cm(-1), and the characteristics peaks of three organophosphorus pesticides were found. The Raman vibration peak of organophosphorus pesticide may appear similar characteristic peak. The pesticide contained PO is between 1 140 and 1 320 cm(-1), the pesticide contained PS is in the range 535～750 cm(-1), and the organophosphorus pesticide contained P—O—C is n the range 920～1 088 cm-1. The different characteristic peaks of three pesticides were found by the contrast of the surface enhanced Raman spectra. This shows that the SERS method can be used to identify the organophosphorus pesticide. The results can furnish a theoretical support for qualitative and quantitative analysis of organophosphorus pesticide.
有机磷农药常用于植物病虫害防治，因其抗胆碱酯酶活性对人和牲畜具有急性毒性。在Gauss View3.07软件上构建了三种有机磷农药（乐果、敌百虫和伏杀硫磷）的分子结构，并采用密度泛函理论（DFT），通过B3LYP杂化泛函和6-31G(d, p)基组对三种有机磷农药的振动波数进行优化计算。将三种有机磷农药的实验光谱与理论计算光谱以及表面增强拉曼散射光谱（SERS）进行了比较。结果表明，三种有机磷农药的实验光谱与理论计算光谱匹配良好。对三种有机磷农药的拉曼峰在400～1 800 cm(-1)范围内进行了全面归属，找到了三种有机磷农药的特征峰。有机磷农药的拉曼振动峰可能出现相似的特征峰。含PO的农药在1 140～1 320 cm(-1)之间，含PS的农药在535～750 cm(-1)范围内，含P—O—C的有机磷农药在920～1 088 cm-1范围内。通过表面增强拉曼光谱的对比找到了三种农药不同的特征峰。这表明SERS方法可用于有机磷农药的鉴别。该结果可为有机磷农药的定性和定量分析提供理论支持。
