title: Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate.
abstract: Infrared and Raman spectra of O,O-dimethyl S-methylcarbamoylmethylphosphorodithioate, dimethoate, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of this molecule. Calculated geometrical parameters fit very well with the experimental ones. Based on the recorded data, the DFT results and a normal coordinate analysis based on a scaled quantum mechanical (SQM) force field approach, a complete vibrational assignment was made for the first time.
authors.affiliation: Molecular and Atomic Spectroscopy Laboratory, Department of Chemistry, Faculty of Sciences, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile. guillermodiaz@upla.cl
authors.forename: Guillermo Diaz
authors.initials: GD
authors.lastname: Fleming
authors.forename: Freddy
authors.initials: F
authors.lastname: Celis
authors.forename: Andrés
authors.initials: A
authors.lastname: Aracena
authors.forename: Marcelo
authors.initials: M
authors.lastname: Campos-Vallette
authors.forename: Alvaro E
authors.initials: AE
authors.lastname: Aliaga
authors.forename: Rainer
authors.initials: R
authors.lastname: Koch
mesh_terms: D004117:Dimethoate / Q000737:chemistry*; D007306:Insecticides / Q000737:chemistry*; D008958:Models, Molecular; D009946:Organothiophosphorus Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D007306:Insecticides; C572733:O,O-dimethyl-S-methylcarbamoylmethyl phosphorodithioate; D009946:Organothiophosphorus Compounds; D004117:Dimethoate