Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF

Autores
Del Bene, Janet E.; Provasi, Patricio Federico; Alkorta, Ibon; Elguero, José
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF (difluoroethyne). The computed EOM-CCSD value of 3J(F–F) obtained at the experimental geometry of this molecule supports the previously reported experimental value of 2.1 Hz, thereby resolving an apparent discrepancy between theory and experiment. This coupling constant exhibits a strong dependence on the C–C and C–F distances, and its small positive value results from a sensitive balance of paramagnetic spin-orbit (PSO) and spin-dipole (SD) terms. The three other unique FCCF coupling constants 1J(C–C), 1J(C–F), and 2J(C–F) have also been reported and compared with experimental data. While 1J(C–F) is in agreement with experiment, the computed value of 2J(C–F) is larger than our estimate of the experimental coupling constant.
Fil: Del Bene, Janet E.. Youngstown State University; Estados Unidos
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; España
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; España
Materia
Difluoroethyne
Spin–Spin Coupling Constants
Eom–Ccsd
Soppa
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:11336/16930
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/16930
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCFDel Bene, Janet E.Provasi, Patricio FedericoAlkorta, IbonElguero, JoséDifluoroethyneSpin–Spin Coupling ConstantsEom–CcsdSoppahttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF (difluoroethyne). The computed EOM-CCSD value of 3J(F–F) obtained at the experimental geometry of this molecule supports the previously reported experimental value of 2.1 Hz, thereby resolving an apparent discrepancy between theory and experiment. This coupling constant exhibits a strong dependence on the C–C and C–F distances, and its small positive value results from a sensitive balance of paramagnetic spin-orbit (PSO) and spin-dipole (SD) terms. The three other unique FCCF coupling constants 1J(C–C), 1J(C–F), and 2J(C–F) have also been reported and compared with experimental data. While 1J(C–F) is in agreement with experiment, the computed value of 2J(C–F) is larger than our estimate of the experimental coupling constant.Fil: Del Bene, Janet E.. Youngstown State University; Estados UnidosFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; ArgentinaFil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; EspañaFil: Elguero, José. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; EspañaWiley2008-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16930Del Bene, Janet E.; Provasi, Patricio Federico; Alkorta, Ibon; Elguero, José; Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF; Wiley; Magnetic Resonance In Chemistry; 46; 11; 9-2008; 1003-10060749-15811097-458Xenginfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.2304/abstractinfo:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.2304info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:09:03Zoai:ri.conicet.gov.ar:11336/16930instacron: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:34982025-10-15 15:09:03.695CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
title Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
spellingShingle Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
Del Bene, Janet E.
Difluoroethyne
Spin–Spin Coupling Constants
Eom–Ccsd
Soppa
title_short Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
title_full Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
title_fullStr Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
title_full_unstemmed Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
title_sort Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
dc.creator.none.fl_str_mv Del Bene, Janet E.
Provasi, Patricio Federico
Alkorta, Ibon
Elguero, José
author Del Bene, Janet E.
author_facet Del Bene, Janet E.
Provasi, Patricio Federico
Alkorta, Ibon
Elguero, José
author_role author
author2 Provasi, Patricio Federico
Alkorta, Ibon
Elguero, José
author2_role author
author
author
dc.subject.none.fl_str_mv Difluoroethyne
Spin–Spin Coupling Constants
Eom–Ccsd
Soppa
topic Difluoroethyne
Spin–Spin Coupling Constants
Eom–Ccsd
Soppa
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF (difluoroethyne). The computed EOM-CCSD value of 3J(F–F) obtained at the experimental geometry of this molecule supports the previously reported experimental value of 2.1 Hz, thereby resolving an apparent discrepancy between theory and experiment. This coupling constant exhibits a strong dependence on the C–C and C–F distances, and its small positive value results from a sensitive balance of paramagnetic spin-orbit (PSO) and spin-dipole (SD) terms. The three other unique FCCF coupling constants 1J(C–C), 1J(C–F), and 2J(C–F) have also been reported and compared with experimental data. While 1J(C–F) is in agreement with experiment, the computed value of 2J(C–F) is larger than our estimate of the experimental coupling constant.
Fil: Del Bene, Janet E.. Youngstown State University; Estados Unidos
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; España
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Centro de Química Orgánica. Instituto de Química Médica; España
description Ab initio equation of motion coupled cluster singles and doubles (EOM–CCSD) and second-order polarization propagator approximation (SOPPA) calculations have been performed to evaluate spin–spin coupling constants for FCCF (difluoroethyne). The computed EOM-CCSD value of 3J(F–F) obtained at the experimental geometry of this molecule supports the previously reported experimental value of 2.1 Hz, thereby resolving an apparent discrepancy between theory and experiment. This coupling constant exhibits a strong dependence on the C–C and C–F distances, and its small positive value results from a sensitive balance of paramagnetic spin-orbit (PSO) and spin-dipole (SD) terms. The three other unique FCCF coupling constants 1J(C–C), 1J(C–F), and 2J(C–F) have also been reported and compared with experimental data. While 1J(C–F) is in agreement with experiment, the computed value of 2J(C–F) is larger than our estimate of the experimental coupling constant.
publishDate 2008
dc.date.none.fl_str_mv 2008-09
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/11336/16930
Del Bene, Janet E.; Provasi, Patricio Federico; Alkorta, Ibon; Elguero, José; Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF; Wiley; Magnetic Resonance In Chemistry; 46; 11; 9-2008; 1003-1006
0749-1581
1097-458X
url http://hdl.handle.net/11336/16930
identifier_str_mv Del Bene, Janet E.; Provasi, Patricio Federico; Alkorta, Ibon; Elguero, José; Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF; Wiley; Magnetic Resonance In Chemistry; 46; 11; 9-2008; 1003-1006
0749-1581
1097-458X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.2304/abstract
info:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.2304
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
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
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 13.22299

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