2012 |
Diaz-Fleming, G; Celis, F; Aracena, A; Campos-Vallette, M; Aliaga, A E; Koch, R Vibrational and Scaled Quantum Chemical Study of O,O-Dimethyl S-Methylcarbamoylmethyl Phosphorodithioate, Dimethoate Artículo de revista Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 89 , pp. 222-230, 2012, ISSN: 1386-1425. Resumen | Enlaces | BibTeX | Etiquetas: analysis, assignment basis, calculations, compounds, coordinate dft dimethoate, field, force force-constants, gaussian-type infrared, infrared-spectra, methods, molecular-orbital monosubstituted normal organic-molecules, phosphorus raman, sqm @article{RN97, title = {Vibrational and Scaled Quantum Chemical Study of O,O-Dimethyl S-Methylcarbamoylmethyl Phosphorodithioate, Dimethoate}, author = { G. Diaz-Fleming and F. Celis and A. Aracena and M. Campos-Vallette and A.E. Aliaga and R. Koch}, url = {/brokenurl#<Go to ISI>://WOS:000301471600032}, doi = {10.1016/j.saa.2011.12.032}, issn = {1386-1425}, year = {2012}, date = {2012-01-01}, journal = {Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy}, volume = {89}, pages = {222-230}, publisher = {2011 Elsevier B.V.}, 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.}, keywords = {analysis, assignment basis, calculations, compounds, coordinate dft dimethoate, field, force force-constants, gaussian-type infrared, infrared-spectra, methods, molecular-orbital monosubstituted normal organic-molecules, phosphorus raman, sqm}, pubstate = {published}, tppubtype = {article} } 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. |
2012 |
Vibrational and Scaled Quantum Chemical Study of O,O-Dimethyl S-Methylcarbamoylmethyl Phosphorodithioate, Dimethoate Artículo de revista Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 89 , pp. 222-230, 2012, ISSN: 1386-1425. |