Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants

Autores
Provasi, Patricio Federico; Caputo, Maria Cristina; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical study of FCCF:(HF). n complexes, with n= 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH. ...π interactions and those with FH. ...FC hydrogen bonds. The indirect spin-spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-. J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious.
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 Tecnológica; Argentina
Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España
Materia
CCSD
HYDROGEN BOND
INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS
NMR
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:11336/182501
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constantsProvasi, Patricio FedericoCaputo, Maria CristinaSauer, Stephan P. A.Alkorta, IbonElguero, JoséCCSDHYDROGEN BONDINDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTSNMRhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A theoretical study of FCCF:(HF). n complexes, with n= 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH. ...π interactions and those with FH. ...FC hydrogen bonds. The indirect spin-spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-. J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious.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 Tecnológica; ArgentinaFil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Sauer, Stephan P. A.. Universidad de Copenhagen; DinamarcaFil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; EspañaFil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; EspañaElsevier2012-10info: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/11336/182501Provasi, Patricio Federico; Caputo, Maria Cristina; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José; Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants; Elsevier; Computational and Theoretical Chemistry; 998; 10-2012; 98-1052210-271XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2210271X12003404info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.07.002info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:36:44Zoai:ri.conicet.gov.ar:11336/182501instacron: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 15:36:44.331CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
spellingShingle Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
Provasi, Patricio Federico
CCSD
HYDROGEN BOND
INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS
NMR
title_short Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_full Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_fullStr Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_full_unstemmed Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_sort Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
dc.creator.none.fl_str_mv Provasi, Patricio Federico
Caputo, Maria Cristina
Sauer, Stephan P. A.
Alkorta, Ibon
Elguero, José
author Provasi, Patricio Federico
author_facet Provasi, Patricio Federico
Caputo, Maria Cristina
Sauer, Stephan P. A.
Alkorta, Ibon
Elguero, José
author_role author
author2 Caputo, Maria Cristina
Sauer, Stephan P. A.
Alkorta, Ibon
Elguero, José
author2_role author
author
author
author
dc.subject.none.fl_str_mv CCSD
HYDROGEN BOND
INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS
NMR
topic CCSD
HYDROGEN BOND
INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS
NMR
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A theoretical study of FCCF:(HF). n complexes, with n= 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH. ...π interactions and those with FH. ...FC hydrogen bonds. The indirect spin-spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-. J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious.
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 Tecnológica; Argentina
Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España
description A theoretical study of FCCF:(HF). n complexes, with n= 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH. ...π interactions and those with FH. ...FC hydrogen bonds. The indirect spin-spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-. J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious.
publishDate 2012
dc.date.none.fl_str_mv 2012-10
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/11336/182501
Provasi, Patricio Federico; Caputo, Maria Cristina; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José; Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants; Elsevier; Computational and Theoretical Chemistry; 998; 10-2012; 98-105
2210-271X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/182501
identifier_str_mv Provasi, Patricio Federico; Caputo, Maria Cristina; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José; Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants; Elsevier; Computational and Theoretical Chemistry; 998; 10-2012; 98-105
2210-271X
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://www.sciencedirect.com/science/article/pii/S2210271X12003404
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.07.002
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
publisher.none.fl_str_mv Elsevier
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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