Raman spectrum calculation and analysis of glyphosate

Abstract

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 and infrared spectra was calculated based on HF/6-31G sets and DFT/6-31G sets, 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 also given in the paper including bond lengths and bond angles etc. Vibrational modes were assigned to all bands between 850 cm-1 and 1050 cm-1 range. This work will promote the research of glyphosate molecule in pesticide residues field.