Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate

Fleming G.D.; Celis, F; Aracena, A; Campos-Vallette, M; Aliaga A.E.; Koch, R

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. © 2011 Elsevier B.V.

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Título según WOS: Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate
Título según SCOPUS: Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate
Título de la Revista: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volumen: 89
Editorial: PERGAMON-ELSEVIER SCIENCE LTD
Fecha de publicación: 2012
Página de inicio: 222
Página final: 230
Idioma: English
URL: http://www.scopus.com/inward/record.url?eid=2-s2.0-84856887678&partnerID=40&md5=26b5b77ef7195322fd90bc5a94949ccd
DOI:

10.1016/j.saa.2011.12.032

Notas: ISI, SCOPUS