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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/182219
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/182219
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 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 Técnicas2025-10-22T12:14:19Zoai: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:34982025-10-22 12:14:20.09CONICET 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
_version_ 1846782550737944576
score 12.982451

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