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Author | dc.contributor.author | Díaz Fleming, Guillermo | |
Author | dc.contributor.author | Celis, Freddy | |
Author | dc.contributor.author | Aracena, Andrés | |
Author | dc.contributor.author | Campos Vallette, Marcelo | |
Author | dc.contributor.author | Aliaga, Alvaro E. | |
Author | dc.contributor.author | Koch, Rainer | |
Admission date | dc.date.accessioned | 2018-12-20T14:13:12Z | |
Available date | dc.date.available | 2018-12-20T14:13:12Z | |
Publication date | dc.date.issued | 2012 | |
Cita de ítem | dc.identifier.citation | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Volumen 89, | |
Identifier | dc.identifier.issn | 13861425 | |
Identifier | dc.identifier.other | 10.1016/j.saa.2011.12.032 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/154908 | |
Abstract | dc.description.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. | |
Lenguage | dc.language.iso | en | |
Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
Source | dc.source | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | |
Keywords | dc.subject | DFT calculations | |
Keywords | dc.subject | Dimethoate | |
Keywords | dc.subject | Infrared | |
Keywords | dc.subject | Normal coordinate analysis | |
Keywords | dc.subject | Raman | |
Keywords | dc.subject | SQM force field | |
Título | dc.title | Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate | |
Document type | dc.type | Artículo de revista | |
Cataloguer | uchile.catalogador | SCOPUS | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |
uchile.cosecha | uchile.cosecha | SI | |
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