The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data

Autores
Fernández, L. E.; Ben Altabef, Aída; Varetti, Eduardo Lelio
Año de publicación
2002
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory calculations at the B3LYP/6-31G(d,p) level of theory were performed on the members of the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3), in order to obtain the optimized geometric parameters and conformations for the four molecules, as well as the wavenumbers corresponding to the normal modes of vibration and the associated force constants. The original force field was transformed to local symmetry Coordinates and scaled to reproduce the experimental wavenumbers. The trends observed in geometrical parameters and force constants along the isoelectronic series could be explained making use of the calculated atomic charges.
Fil: Fernández, L. E.. Universidad Nacional de Tucumán; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Materia
Density Functional Theory Calculations
Force Constants
Methyl Trifluoromethyl Sulfone
Trifluoromethanesulfonamide
Trifluoromethanesulfonic Acid
Trifluoromethanesulfonyl Fluoride
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:11336/62195
Acceder
id CONICETDig_a374a0e861a730b571134f704303eb8b
oai_identifier_str oai:ri.conicet.gov.ar:11336/62195
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental dataFernández, L. E.Ben Altabef, AídaVaretti, Eduardo LelioDensity Functional Theory CalculationsForce ConstantsMethyl Trifluoromethyl SulfoneTrifluoromethanesulfonamideTrifluoromethanesulfonic AcidTrifluoromethanesulfonyl Fluoridehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Density functional theory calculations at the B3LYP/6-31G(d,p) level of theory were performed on the members of the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3), in order to obtain the optimized geometric parameters and conformations for the four molecules, as well as the wavenumbers corresponding to the normal modes of vibration and the associated force constants. The original force field was transformed to local symmetry Coordinates and scaled to reproduce the experimental wavenumbers. The trends observed in geometrical parameters and force constants along the isoelectronic series could be explained making use of the calculated atomic charges.Fil: Fernández, L. E.. Universidad Nacional de Tucumán; ArgentinaFil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaElsevier Science2002-06info: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/11336/62195Fernández, L. E.; Ben Altabef, Aída; Varetti, Eduardo Lelio; The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data; Elsevier Science; Journal of Molecular Structure; 612; 1; 6-2002; 1-110022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/S0022-2860(01)00940-1info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286001009401info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:29:18Zoai:ri.conicet.gov.ar:11336/62195instacron: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 10:29:19.173CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
title The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
spellingShingle The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
Fernández, L. E.
Density Functional Theory Calculations
Force Constants
Methyl Trifluoromethyl Sulfone
Trifluoromethanesulfonamide
Trifluoromethanesulfonic Acid
Trifluoromethanesulfonyl Fluoride
title_short The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
title_full The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
title_fullStr The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
title_full_unstemmed The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
title_sort The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
dc.creator.none.fl_str_mv Fernández, L. E.
Ben Altabef, Aída
Varetti, Eduardo Lelio
author Fernández, L. E.
author_facet Fernández, L. E.
Ben Altabef, Aída
Varetti, Eduardo Lelio
author_role author
author2 Ben Altabef, Aída
Varetti, Eduardo Lelio
author2_role author
author
dc.subject.none.fl_str_mv Density Functional Theory Calculations
Force Constants
Methyl Trifluoromethyl Sulfone
Trifluoromethanesulfonamide
Trifluoromethanesulfonic Acid
Trifluoromethanesulfonyl Fluoride
topic Density Functional Theory Calculations
Force Constants
Methyl Trifluoromethyl Sulfone
Trifluoromethanesulfonamide
Trifluoromethanesulfonic Acid
Trifluoromethanesulfonyl Fluoride
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Density functional theory calculations at the B3LYP/6-31G(d,p) level of theory were performed on the members of the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3), in order to obtain the optimized geometric parameters and conformations for the four molecules, as well as the wavenumbers corresponding to the normal modes of vibration and the associated force constants. The original force field was transformed to local symmetry Coordinates and scaled to reproduce the experimental wavenumbers. The trends observed in geometrical parameters and force constants along the isoelectronic series could be explained making use of the calculated atomic charges.
Fil: Fernández, L. E.. Universidad Nacional de Tucumán; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Varetti, Eduardo Lelio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
description Density functional theory calculations at the B3LYP/6-31G(d,p) level of theory were performed on the members of the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3), in order to obtain the optimized geometric parameters and conformations for the four molecules, as well as the wavenumbers corresponding to the normal modes of vibration and the associated force constants. The original force field was transformed to local symmetry Coordinates and scaled to reproduce the experimental wavenumbers. The trends observed in geometrical parameters and force constants along the isoelectronic series could be explained making use of the calculated atomic charges.
publishDate 2002
dc.date.none.fl_str_mv 2002-06
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/11336/62195
Fernández, L. E.; Ben Altabef, Aída; Varetti, Eduardo Lelio; The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data; Elsevier Science; Journal of Molecular Structure; 612; 1; 6-2002; 1-11
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62195
identifier_str_mv Fernández, L. E.; Ben Altabef, Aída; Varetti, Eduardo Lelio; The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data; Elsevier Science; Journal of Molecular Structure; 612; 1; 6-2002; 1-11
0022-2860
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/S0022-2860(01)00940-1
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286001009401
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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score 13.070432

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