%0 Journal Article %1 RN97 %A Fleming, G.D. %A Celis, F. %A Aracena, A. %A Campos-Vallette, M. %A Aliaga, A.E. %A Koch, R. %D 2012 %I 2011 Elsevier B.V. %J Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy %K ab-initio amides, analysis, assignment basis, calculations, compounds, coordinate dft dimethoate, dqcauchile field, force force-constants, gaussian-type infrared, infrared-spectra, methods, molecular-orbital monosubstituted normal organic-molecules, phosphorus raman, sqm %P 222-230 %R 10.1016/j.saa.2011.12.032 %T Vibrational and Scaled Quantum Chemical Study of O,O-Dimethyl S-Methylcarbamoylmethyl Phosphorodithioate, Dimethoate %U /brokenurl#<Go to ISI>://WOS:000301471600032 %V 89 %X 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.

@article{RN97, 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. }, added-at = {2019-12-04T03:57:35.000+0100}, author = {Fleming, G.D. and Celis, F. and Aracena, A. and Campos-Vallette, M. and Aliaga, A.E. and Koch, R.}, biburl = {https://www.bibsonomy.org/bibtex/2f65e0aecf202dba3d193ffbeb33554ab/dqcauchile}, doi = {10.1016/j.saa.2011.12.032}, interhash = {1fd1a73935ce1c0b49045fd004f40493}, intrahash = {f65e0aecf202dba3d193ffbeb33554ab}, issn = {1386-1425}, journal = {Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy}, keywords = {ab-initio amides, analysis, assignment basis, calculations, compounds, coordinate dft dimethoate, dqcauchile field, force force-constants, gaussian-type infrared, infrared-spectra, methods, molecular-orbital monosubstituted normal organic-molecules, phosphorus raman, sqm}, pages = {222-230}, publisher = {2011 Elsevier B.V.}, timestamp = {2019-12-04T03:58:17.000+0100}, title = {Vibrational and Scaled Quantum Chemical Study of O,O-Dimethyl S-Methylcarbamoylmethyl Phosphorodithioate, Dimethoate}, type = {Journal Article}, url = {/brokenurl#<Go to ISI>://WOS:000301471600032}, volume = 89, year = 2012 }