A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl

Autores
Coronel, Angelina del Carmen; Gargiulo, Myriam E.; Varetti, Eduardo Lelio; Fernández, Lis E.
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF3SS(O)F and CF3SS(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with the theoretical results and revised. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A set of internal force constants was also calculated from such force fields.
Centro de Química Inorgánica
Materia
Química
DFT calculations
Force constants
Structure
Thionyl Halides
Estructura Molecular
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/3.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/84339
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/84339
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)ClCoronel, Angelina del CarmenGargiulo, Myriam E.Varetti, Eduardo LelioFernández, Lis E.QuímicaDFT calculationsForce constantsStructureThionyl HalidesEstructura MolecularThe vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>SS(O)F and CF<sub>3</sub>SS(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with the theoretical results and revised. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A set of internal force constants was also calculated from such force fields.Centro de Química Inorgánica2011-05-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf499-504http://sedici.unlp.edu.ar/handle/10915/84339enginfo:eu-repo/semantics/altIdentifier/issn/0932-0776info:eu-repo/semantics/altIdentifier/doi/10.1515/znb-2011-0510info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/3.0/Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:08:02Zoai:sedici.unlp.edu.ar:10915/84339Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:08:02.928SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
title A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
spellingShingle A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
Coronel, Angelina del Carmen
Química
DFT calculations
Force constants
Structure
Thionyl Halides
Estructura Molecular
title_short A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
title_full A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
title_fullStr A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
title_full_unstemmed A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
title_sort A quantum chemistry approach to the force fields of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>S(O)F and CF<sub>3</sub>S(O)Cl
dc.creator.none.fl_str_mv Coronel, Angelina del Carmen
Gargiulo, Myriam E.
Varetti, Eduardo Lelio
Fernández, Lis E.
author Coronel, Angelina del Carmen
author_facet Coronel, Angelina del Carmen
Gargiulo, Myriam E.
Varetti, Eduardo Lelio
Fernández, Lis E.
author_role author
author2 Gargiulo, Myriam E.
Varetti, Eduardo Lelio
Fernández, Lis E.
author2_role author
author
author
dc.subject.none.fl_str_mv Química
DFT calculations
Force constants
Structure
Thionyl Halides
Estructura Molecular
topic Química
DFT calculations
Force constants
Structure
Thionyl Halides
Estructura Molecular
dc.description.none.fl_txt_mv The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>SS(O)F and CF<sub>3</sub>SS(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with the theoretical results and revised. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A set of internal force constants was also calculated from such force fields.
Centro de Química Inorgánica
description The vibrational properties of the asymmetrical thionyl halides FS(O)Cl, CF<sub>3</sub>SS(O)F and CF<sub>3</sub>SS(O)Cl were studied by means of density functional theory (DFT) techniques. The available experimental data and assignments for these molecules were compared with the theoretical results and revised. These data were subsequently used in the definition of the corresponding scaled quantum mechanics (SQM) force fields. A set of internal force constants was also calculated from such force fields.
publishDate 2011
dc.date.none.fl_str_mv 2011-05-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/84339
url http://sedici.unlp.edu.ar/handle/10915/84339
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0932-0776
info:eu-repo/semantics/altIdentifier/doi/10.1515/znb-2011-0510
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/3.0/
Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/3.0/
Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported (CC BY-NC-ND 3.0)
dc.format.none.fl_str_mv application/pdf
499-504
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.22299

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