TY - JOUR
T1 - Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate
AU - Fleming, Guillermo Diaz
AU - Celis, Freddy
AU - Aracena, Andrés
AU - Campos-Vallette, Marcelo
AU - Aliaga, Alvaro E.
AU - Koch, Rainer
PY - 2012/4
Y1 - 2012/4
N2 - 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.
AB - 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.
KW - DFT calculations
KW - Dimethoate
KW - Infrared
KW - Normal coordinate analysis
KW - Raman
KW - SQM force field
UR - http://www.scopus.com/inward/record.url?scp=84856887678&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2011.12.032
DO - 10.1016/j.saa.2011.12.032
M3 - Article
C2 - 22261110
AN - SCOPUS:84856887678
SN - 1386-1425
VL - 89
SP - 222
EP - 230
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
ER -