title: [DFT and Raman Scattering Studies of Benzimidazole].
abstract: The Raman spectra of carbendazim, thiabendazole and benomyl were collected by laser Raman spectrometer. The molecules of the three pesticides were optimized and calculated by B3LYP hybrid functional and 6-31G(d, p) basis set. The results showed that the calculated value anastomosed preferably to measure value. Vibrational modes of pesticide molecules were assigned between 200 and 1 600 cm(-1) range, and found three characteristic peaks of benzimidazole about at 1 015, 1 265 and 1 595 cm(-1). The comparative analysis on the differences of normal Raman spectra, found different characteristic peaks in three pesticide molecules. The results can provide theoretical for analysis Raman spectra of benzimidazole pesticide. This work will promote the research of benzimidazole pesticide residue in food and agricultural products based on Raman spectra.
authors.forename: Xiao-bin
authors.initials: XB
authors.lastname: Wang
authors.forename: Rui-mei
authors.initials: RM
authors.lastname: Wu
authors.forename: Mu-hua
authors.initials: MH
authors.lastname: Liu
authors.forename: Lu-ling
authors.initials: LL
authors.lastname: Zhang
authors.forename: Lei
authors.initials: L
authors.lastname: Lin
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D010573:Pesticide Residues / Q000737:chemistry*; D013059:Spectrum Analysis, Raman
chemical_list: D001562:Benzimidazoles; D010573:Pesticide Residues