Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules
Force fields and vibrational properties were calculated for the trifluoromethyl selenium derivatives, CF3SeCN and CF3SeCH3, by means of density functional theory (DFT) techniques. The existing experimental data and assignments for these molecules were confirmed by the theoretical results. These data...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2006 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/182219 |
| Acceso en línea: | http://hdl.handle.net/11336/182219 |
| Access Level: | acceso abierto |
| Palabra clave: | DFT CALCULATION FORCE CONSTANTS STRUCTURE TRIFLUOROMETHYL SELENIUM https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | Force fields and vibrational properties were calculated for the trifluoromethyl selenium derivatives, CF3SeCN and CF3SeCH3, by means of density functional theory (DFT) techniques. The existing experimental data and assignments for these molecules were confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanical force fields for such chemical species. The obtained force constants are compared with results previously published for similar compounds.Key words: trifluoromethyl selenium, force constants, structure, DFT calculation. |
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