农药草甘膦的拉曼光谱计算及分析

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。

Raman Spectrum Calculation and Analysis of Pesticide Glyphosate

Glyphosate is an efficient,low toxicity,non-selective post-emergence herbicide.In this work,Glyphosate molecular structure was optimized by Hartree-Fock(HF)approximation method.Glyphosate molecular Raman spectra and infrared spectra was calculated with HF theory and DFT theory based on 6-31Glevel,then two theoretical Raman spectra were carefully compared with others experimental spectra,good agreements were obtained between the theoretical and experimental results.Glyphosate structure parameters were given also in the paper including bond lengths and bond angles etc.Vibrational modes were assigned to all bands between 800cm-1 and 1600cm-1 range.This work will promote the research of glyphosate molecule in pesticide residues field.