NMR spin-spin coupling constants and hyperconjugative interactions

Autores
Contreras, Ruben Horacio; Suardíaz, R.; Pérez, C.; Crespo-Otero, R.; San Fabián, J.; De La García Vega, J.M.
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting 1JCH, and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a. Karplus relationship of type 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc.
Fil: Contreras, Ruben Horacio. Universidad de Buenos Aires; Argentina. 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: Suardíaz, R.. Universidad de La Habana; Cuba
Fil: Pérez, C.. Universidad de La Habana; Cuba
Fil: Crespo-Otero, R.. Universidad de La Habana; Cuba
Fil: San Fabián, J.. Universidad Autónoma de Madrid; España
Fil: De La García Vega, J.M.. Universidad Autónoma de Madrid; España
Materia
Coupling Constants
Hyperconjugative Interactions
Natural Bond Orbitals
Njc
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:11336/60554
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/60554
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling NMR spin-spin coupling constants and hyperconjugative interactionsContreras, Ruben HoracioSuardíaz, R.Pérez, C.Crespo-Otero, R.San Fabián, J.De La García Vega, J.M.Coupling ConstantsHyperconjugative InteractionsNatural Bond OrbitalsNjcNmrhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting 1JCH, and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a. Karplus relationship of type 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc.Fil: Contreras, Ruben Horacio. Universidad de Buenos Aires; Argentina. 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: Suardíaz, R.. Universidad de La Habana; CubaFil: Pérez, C.. Universidad de La Habana; CubaFil: Crespo-Otero, R.. Universidad de La Habana; CubaFil: San Fabián, J.. Universidad Autónoma de Madrid; EspañaFil: De La García Vega, J.M.. Universidad Autónoma de Madrid; EspañaJohn Wiley & Sons Inc2010-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/60554Contreras, Ruben Horacio; Suardíaz, R.; Pérez, C.; Crespo-Otero, R.; San Fabián, J.; et al.; NMR spin-spin coupling constants and hyperconjugative interactions; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 110; 3; 6-2010; 532-5390020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22136info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:00:16Zoai:ri.conicet.gov.ar:11336/60554instacron: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:34982025-09-03 10:00:16.914CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv NMR spin-spin coupling constants and hyperconjugative interactions
title NMR spin-spin coupling constants and hyperconjugative interactions
spellingShingle NMR spin-spin coupling constants and hyperconjugative interactions
Contreras, Ruben Horacio
Coupling Constants
Hyperconjugative Interactions
Natural Bond Orbitals
Njc
Nmr
title_short NMR spin-spin coupling constants and hyperconjugative interactions
title_full NMR spin-spin coupling constants and hyperconjugative interactions
title_fullStr NMR spin-spin coupling constants and hyperconjugative interactions
title_full_unstemmed NMR spin-spin coupling constants and hyperconjugative interactions
title_sort NMR spin-spin coupling constants and hyperconjugative interactions
dc.creator.none.fl_str_mv Contreras, Ruben Horacio
Suardíaz, R.
Pérez, C.
Crespo-Otero, R.
San Fabián, J.
De La García Vega, J.M.
author Contreras, Ruben Horacio
author_facet Contreras, Ruben Horacio
Suardíaz, R.
Pérez, C.
Crespo-Otero, R.
San Fabián, J.
De La García Vega, J.M.
author_role author
author2 Suardíaz, R.
Pérez, C.
Crespo-Otero, R.
San Fabián, J.
De La García Vega, J.M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Coupling Constants
Hyperconjugative Interactions
Natural Bond Orbitals
Njc
Nmr
topic Coupling Constants
Hyperconjugative Interactions
Natural Bond Orbitals
Njc
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 The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting 1JCH, and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a. Karplus relationship of type 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc.
Fil: Contreras, Ruben Horacio. Universidad de Buenos Aires; Argentina. 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: Suardíaz, R.. Universidad de La Habana; Cuba
Fil: Pérez, C.. Universidad de La Habana; Cuba
Fil: Crespo-Otero, R.. Universidad de La Habana; Cuba
Fil: San Fabián, J.. Universidad Autónoma de Madrid; España
Fil: De La García Vega, J.M.. Universidad Autónoma de Madrid; España
description The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting 1JCH, and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a. Karplus relationship of type 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc.
publishDate 2010
dc.date.none.fl_str_mv 2010-06
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/11336/60554
Contreras, Ruben Horacio; Suardíaz, R.; Pérez, C.; Crespo-Otero, R.; San Fabián, J.; et al.; NMR spin-spin coupling constants and hyperconjugative interactions; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 110; 3; 6-2010; 532-539
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/60554
identifier_str_mv Contreras, Ruben Horacio; Suardíaz, R.; Pérez, C.; Crespo-Otero, R.; San Fabián, J.; et al.; NMR spin-spin coupling constants and hyperconjugative interactions; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 110; 3; 6-2010; 532-539
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22136
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 John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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 12.885934

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