Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules
- Autores
- Fernandez, Lis Eleonora; Varetti, Eduardo Lelio
- Año de publicación
- 2006
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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.
Faisant appel à des techniques de la théorie de la fonctionnelle de densité (« DFT »), on a calculé les champs de force et les propriétés vibrationnelles de dérivés trifluorométhylsélénium, soit le CF3SeCN et le CF3SeCH3. Les données expérimentales et les attributions pour ces composés ont été confirmées par les résultats théoriques. On a subséquemment utilisé ces données dans la définition d'un champ de force normalisé en mécanique quantique pour de telles espèces. On a comparé les constantes de force obtenues avec les résultats publiés antérieurement pour des composés semblables.Mots clés : trifluorométhylsélénium, constantes de force, calculs selon la théorie de la fonctionnelle de densité.
Fil: Fernandez, Lis Eleonora. No especifíca;
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina - Materia
-
DFT CALCULATION
FORCE CONSTANTS
STRUCTURE
TRIFLUOROMETHYL SELENIUM - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/182219
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Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 moleculesFernandez, Lis EleonoraVaretti, Eduardo LelioDFT CALCULATIONFORCE CONSTANTSSTRUCTURETRIFLUOROMETHYL SELENIUMhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Force 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.Faisant appel à des techniques de la théorie de la fonctionnelle de densité (« DFT »), on a calculé les champs de force et les propriétés vibrationnelles de dérivés trifluorométhylsélénium, soit le CF3SeCN et le CF3SeCH3. Les données expérimentales et les attributions pour ces composés ont été confirmées par les résultats théoriques. On a subséquemment utilisé ces données dans la définition d'un champ de force normalisé en mécanique quantique pour de telles espèces. On a comparé les constantes de force obtenues avec les résultats publiés antérieurement pour des composés semblables.Mots clés : trifluorométhylsélénium, constantes de force, calculs selon la théorie de la fonctionnelle de densité.Fil: Fernandez, Lis Eleonora. No especifíca;Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaNational Research Council Canada-NRC Research Press2006-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/182219Fernandez, Lis Eleonora; Varetti, Eduardo Lelio; Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules; National Research Council Canada-NRC Research Press; Canadian Journal of Chemistry; 84; 12; 12-2006; 1626-16310008-4042CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://cdnsciencepub.com/doi/10.1139/v06-171info:eu-repo/semantics/altIdentifier/doi/10.1139/v06-171info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:41:43Zoai:ri.conicet.gov.ar:11336/182219instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:41:43.775CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules |
title |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules |
spellingShingle |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules Fernandez, Lis Eleonora DFT CALCULATION FORCE CONSTANTS STRUCTURE TRIFLUOROMETHYL SELENIUM |
title_short |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules |
title_full |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules |
title_fullStr |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules |
title_full_unstemmed |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules |
title_sort |
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules |
dc.creator.none.fl_str_mv |
Fernandez, Lis Eleonora Varetti, Eduardo Lelio |
author |
Fernandez, Lis Eleonora |
author_facet |
Fernandez, Lis Eleonora Varetti, Eduardo Lelio |
author_role |
author |
author2 |
Varetti, Eduardo Lelio |
author2_role |
author |
dc.subject.none.fl_str_mv |
DFT CALCULATION FORCE CONSTANTS STRUCTURE TRIFLUOROMETHYL SELENIUM |
topic |
DFT CALCULATION FORCE CONSTANTS STRUCTURE TRIFLUOROMETHYL SELENIUM |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
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. Faisant appel à des techniques de la théorie de la fonctionnelle de densité (« DFT »), on a calculé les champs de force et les propriétés vibrationnelles de dérivés trifluorométhylsélénium, soit le CF3SeCN et le CF3SeCH3. Les données expérimentales et les attributions pour ces composés ont été confirmées par les résultats théoriques. On a subséquemment utilisé ces données dans la définition d'un champ de force normalisé en mécanique quantique pour de telles espèces. On a comparé les constantes de force obtenues avec les résultats publiés antérieurement pour des composés semblables.Mots clés : trifluorométhylsélénium, constantes de force, calculs selon la théorie de la fonctionnelle de densité. Fil: Fernandez, Lis Eleonora. No especifíca; Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina |
description |
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. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-12 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/182219 Fernandez, Lis Eleonora; Varetti, Eduardo Lelio; Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules; National Research Council Canada-NRC Research Press; Canadian Journal of Chemistry; 84; 12; 12-2006; 1626-1631 0008-4042 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/182219 |
identifier_str_mv |
Fernandez, Lis Eleonora; Varetti, Eduardo Lelio; Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules; National Research Council Canada-NRC Research Press; Canadian Journal of Chemistry; 84; 12; 12-2006; 1626-1631 0008-4042 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/https://cdnsciencepub.com/doi/10.1139/v06-171 info:eu-repo/semantics/altIdentifier/doi/10.1139/v06-171 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
National Research Council Canada-NRC Research Press |
publisher.none.fl_str_mv |
National Research Council Canada-NRC Research Press |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1844614448407379968 |
score |
13.070432 |