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引用本文格式: Zhou Yun-Quan,Liu Chun-Yu,Qu Guan-Nan,Cai Hong-Xing. Density functional theory calculation and Raman spectrum analysis of the pesticide phoxim [J]. J. At. Mol. Phys., 2020, 37: 331 (in Chinese) [周云全,刘春宇,曲冠男,蔡红星. 农药辛硫磷的密度泛函理论计算及拉曼光谱分析 [J]. 原子与分子物理学报, 2020, 37: 331]
 
农药辛硫磷的密度泛函理论计算及拉曼光谱分析
Density functional theory calculation and Raman spectrum analysis of the pesticide phoxim
摘要点击 151  全文点击 30  投稿时间:2019-07-18  修订日期:2019-08-23
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DOI编号   
中文关键词   辛硫磷  密度泛函理论  拉曼光谱
英文关键词   Phoxim  Density functional theory  Raman spectrum
基金项目   吉林省教育厅“十三五”科学技术项目(JJKH20190553KJ);吉林省自然科学基金(201105053)
作者单位E-mail
周云全 长春理工大学理学院 1067596972@qq.com 
刘春宇 长春理工大学理学院 lcycome@sina.com 
曲冠男 长春理工大学理学院 gnqu@cust.edu.cn 
蔡红星 长春理工大学理学院 caihx@cust.edu.cn 
中文摘要
    辛硫磷(Phoxim)是一种高效、低毒、低残留有机磷杀虫剂,能抑制胆碱酯酶活性。辛硫磷的分子构型用Gauss View 5.0构造,理论计算采用密度泛函理论(density functional theory,DFT)的B3LYP/6-31+G(d,p)基组计算农药辛硫磷的拉曼光谱,实验上则采用分辨率为2cm-1的三级显微拉曼光谱检测仪对辛硫磷-甲醇溶液,辛硫磷乳油进行拉曼光谱检测。将理论拉曼光谱与实验拉曼光谱进行对比,其中有几个对应比较一致的拉曼光谱峰分别位于667,745,997,1025,1298,1588cm-1处。首次报道了辛硫磷的拉曼光谱,同时对辛硫磷在600~1800cm-1区间的拉曼光谱进行了指认,指出了其在相应的频移位置产生较强拉曼光谱的分子振荡模式。
英文摘要
    Phoxim is an organophosphorus insecticide with high efficiency,low toxicity and low residue,which can inhibit the activity of cholinesterase.The molecular configuration of phoxim was constructed with Gauss View 5.0,and B3LYP/6-31+G(d,p) basis set of density functional theory (DFT) was used to calculate the Raman spectrum of the pesticide phoxim.In the experiment,a three-stage microscopic Raman spectrometer with a resolution of 2 cm-1 was used to detect phoxim-methanol solution and phoxim emulsion by Raman spectroscopy.Comparing the theoretical Raman spectrum with the experimental one,several corresponding Raman spectral peaks are relatively consistent,which are located at 667,745,997,1025,1298,1588 cm-1 respectively. Raman spectra of phoxim are reported for the first time. Meanwhile,Raman spectra of phoxim in the range of 600~1800cm-1 are identified.The molecular oscillation mode which produces stronger Raman spectrum at the corresponding frequency shift position is pointed out.

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