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

作者：Diaz Fleming Guillermo; Celis Freddy; Aracena Andres; Campos Vallette Marcelo; Aliaga Alvaro E; Koch Rainer

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2012, 89: 222-230.

DOI：10.1016/j.saa.2011.12.032

• Dimethoate
• Infrared
• Raman
• DFT calculations
• Normal coordinate analysis
• SQM force field

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.

• 出版日期2012-4