农药草甘膦的拉曼光谱计算及分析  

Raman Spectrum Calculation and Analysis of Pesticide Glyphosate

作　　者：靳美会[1] 宋宛营[1] 刘杨[2] 郭沫然[1] 谭勇[2] 刘丽炜[1] 张喜和[2] 蔡红星[1] 

机构地区：[1]长春理工大学国际纳米光子学与生物光子学联合研究中心,长春130022 [2]长春理工大学理学院,长春130022

出　　处：《光散射学报》2013年第2期163-169,共7页The Journal of Light Scattering

基　　金：国家科技攻关课题(2007BA107A00-1)

摘　　要：草甘膦(glyphosate)是一种高效、低毒、非选择性的芽后除草剂。本文首先给出了草甘膦分子的空间结构图,并用近似方法(Hartree-Fock,HF)对其进行了空间结构优化;然后分别用HF和密度泛函理论(Density Functional Theory,DFT)两种方法基于基组6-31G计算了该分子的振动特性,给出了拉曼光谱和红外光谱强度图,并对比了两种算法的拉曼光谱图和其实验光谱图,结果显示很好的一致性;本文还给出了草甘膦分子的各个键长、键角等空间结构参数,并对草甘膦分子在800cm-1～1600cm-1区间的振动谱做了指认。这些工作将促进针对草甘膦分子的农药残留检测领域的研究。Glyphosate is an efficient, low toxicity, non-selective post-emergence herbicide. In this work, Glyphosate molecular structure was optimized by Hartree-Fock（HF） ap- proximation method. Glyphosate molecular Raman spectra and infrared spectra was calcu- lated with HF theory and DFT theory based on 6-31G level, then two theoretical Raman spectra were carefully compared with others experimental spectra, good agreements were obtained between the theoretical and experimental results. Glyphosate structure parame- ters were given also in the paper including bond lengths and bond angles etc. Vibrational modes were assigned to all bands between 800 cm^-1 and 1600 cm^-1 range. This work will promote the research of glyphosate molecule in pesticide residues field.

关 键 词：拉曼光谱 红外光谱 草甘膦 

分 类 号：O561.3[理学—原子与分子物理]