Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants

Autores
Contreras, Rubén Horacio; Ruiz de Azúa, Martín César; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; Lobayan de Bonczok, Rosana María
Año de publicación
1993
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Contreras, Rubén Horacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Ruiz de Azúa, Martín César. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Giribet, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Lobayan de Bonczok, Rosana María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
The analysis of electronic mechanisms that define indirect NMR spin-spin coupling constants can be efficiently carried out by combining the polarization propagator formalism with the use of localized molecular orbitals. This approach is applied to study several trends of one-bond couplings along the Periodic Table when one of the coupled nuclei bears a lone pair. This analysis is preceded by a revision of the fundamentals of the method in which its approximations, shortcomings and capabilities are commented on. A brief overview of results already pub- lished in the literature is also given. The relationship between the classical approach of Pople and Santry and the polarization propagator 249 calculation of the Fermi contact term is discussed. zy
Fuente
Journal of Molecular Structure: Theochem, 1993, vol. 284, no. 3, p. 249-269.
Materia
Polarization propagator
Spin–spin coupling constants
Fermi contact term
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Institución
Universidad Nacional del Nordeste
OAI Identificador
oai:repositorio.unne.edu.ar:123456789/60146
Acceder
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oai_identifier_str oai:repositorio.unne.edu.ar:123456789/60146
network_acronym_str RIUNNE
repository_id_str 4871
network_name_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
spelling Viewpoint 8 : polarization propagator analysis of spin-spin coupling constantsContreras, Rubén HoracioRuiz de Azúa, Martín CésarGiribet, Claudia GloriaAucar, Gustavo AdolfoLobayan de Bonczok, Rosana MaríaPolarization propagatorSpin–spin coupling constantsFermi contact termFil: Contreras, Rubén Horacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil: Ruiz de Azúa, Martín César. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil: Giribet, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Lobayan de Bonczok, Rosana María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.The analysis of electronic mechanisms that define indirect NMR spin-spin coupling constants can be efficiently carried out by combining the polarization propagator formalism with the use of localized molecular orbitals. This approach is applied to study several trends of one-bond couplings along the Periodic Table when one of the coupled nuclei bears a lone pair. This analysis is preceded by a revision of the fundamentals of the method in which its approximations, shortcomings and capabilities are commented on. A brief overview of results already pub- lished in the literature is also given. The relationship between the classical approach of Pople and Santry and the polarization propagator 249 calculation of the Fermi contact term is discussed. zyElsevier B.V.1993info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfp. 249-269application/pdfContreras, Rubén Horacio, et al., 1993. Viewpoint 8: polarization propagator analysis of spin-spin coupling constants. Journal of Molecular Structure: Theochem. Ámsterdam: Elsevier B.V., vol. 284, no. 3, p. 249-269. ISSN 0166-1280. DOI http://dx.doi.org/10.1016/0166-1280(93)87009-30166-1280http://repositorio.unne.edu.ar/handle/123456789/60146Journal of Molecular Structure: Theochem, 1993, vol. 284, no. 3, p. 249-269.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenghttp://dx.doi.org/10.1016/0166-1280(93)87009-3info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2026-09-24T12:45:23Zoai:repositorio.unne.edu.ar:123456789/60146instacron:UNNEInstitucionalhttp://repositorio.unne.edu.ar/Universidad públicaNo correspondehttp://repositorio.unne.edu.ar/oaiososa@bib.unne.edu.ar;sergio.alegria@unne.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:48712026-09-24 12:45:24.632Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse
dc.title.none.fl_str_mv Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
title Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
spellingShingle Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
Contreras, Rubén Horacio
Polarization propagator
Spin–spin coupling constants
Fermi contact term
title_short Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
title_full Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
title_fullStr Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
title_full_unstemmed Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
title_sort Viewpoint 8 : polarization propagator analysis of spin-spin coupling constants
dc.creator.none.fl_str_mv Contreras, Rubén Horacio
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
Aucar, Gustavo Adolfo
Lobayan de Bonczok, Rosana María
author Contreras, Rubén Horacio
author_facet Contreras, Rubén Horacio
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
Aucar, Gustavo Adolfo
Lobayan de Bonczok, Rosana María
author_role author
author2 Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
Aucar, Gustavo Adolfo
Lobayan de Bonczok, Rosana María
author2_role author
author
author
author
dc.subject.none.fl_str_mv Polarization propagator
Spin–spin coupling constants
Fermi contact term
topic Polarization propagator
Spin–spin coupling constants
Fermi contact term
dc.description.none.fl_txt_mv Fil: Contreras, Rubén Horacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Ruiz de Azúa, Martín César. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Giribet, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Lobayan de Bonczok, Rosana María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
The analysis of electronic mechanisms that define indirect NMR spin-spin coupling constants can be efficiently carried out by combining the polarization propagator formalism with the use of localized molecular orbitals. This approach is applied to study several trends of one-bond couplings along the Periodic Table when one of the coupled nuclei bears a lone pair. This analysis is preceded by a revision of the fundamentals of the method in which its approximations, shortcomings and capabilities are commented on. A brief overview of results already pub- lished in the literature is also given. The relationship between the classical approach of Pople and Santry and the polarization propagator 249 calculation of the Fermi contact term is discussed. zy
description Fil: Contreras, Rubén Horacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
publishDate 1993
dc.date.none.fl_str_mv 1993
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 Contreras, Rubén Horacio, et al., 1993. Viewpoint 8: polarization propagator analysis of spin-spin coupling constants. Journal of Molecular Structure: Theochem. Ámsterdam: Elsevier B.V., vol. 284, no. 3, p. 249-269. ISSN 0166-1280. DOI http://dx.doi.org/10.1016/0166-1280(93)87009-3
0166-1280
http://repositorio.unne.edu.ar/handle/123456789/60146
identifier_str_mv Contreras, Rubén Horacio, et al., 1993. Viewpoint 8: polarization propagator analysis of spin-spin coupling constants. Journal of Molecular Structure: Theochem. Ámsterdam: Elsevier B.V., vol. 284, no. 3, p. 249-269. ISSN 0166-1280. DOI http://dx.doi.org/10.1016/0166-1280(93)87009-3
0166-1280
url http://repositorio.unne.edu.ar/handle/123456789/60146
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv http://dx.doi.org/10.1016/0166-1280(93)87009-3
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
dc.format.none.fl_str_mv application/pdf
p. 249-269
application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Journal of Molecular Structure: Theochem, 1993, vol. 284, no. 3, p. 249-269.
reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname:Universidad Nacional del Nordeste
reponame_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
collection Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname_str Universidad Nacional del Nordeste
repository.name.fl_str_mv Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordeste
repository.mail.fl_str_mv ososa@bib.unne.edu.ar;sergio.alegria@unne.edu.ar
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score 13.265058

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