Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings

Autores
Ducati, Lucas C.; Contreras, Ruben Horacio; Tormena, Cláudio F.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The second-rank tensor character of the paramagnetic spin-orbit and spin-dipolar contributions to nuclear spin-spin coupling constants is usually ignored when NMR measurements are carried out in the isotropic phase. However, in this study it is shown that isotropic 2J FF couplings strongly depend on the relative orientation of the C-F bonds containing the coupling nuclei and the eigenvectors of such tensors. Predictions about such effect are obtained using a qualitative approach based on the polarization propagator formalism at the RPA, and results are corroborated performing high-level ab initio spin-spin coupling calculations at the SOPPA(CCSD)/EPR-III/ /MP2/EPR-III level in a model system. It is highlighted that no calculations at the RPA level were carried out in this work. The quite promising results reported in this paper suggest that similar properties are expected to hold for the second-rank nuclear magnetic shielding tensor. © 2012 American Chemical Society.
Fil: Ducati, Lucas C.. Universidade Estadual de Campinas; Brasil
Fil: Contreras, Ruben Horacio. 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: Tormena, Cláudio F.. Universidade Estadual de Campinas; Brasil
Materia
Nuclear Magnetic Resonance
Geometric Effect
Paramagnetic Spin-Orbit
2-J(Ff) Spin-Spin Couplings
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:11336/54978
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/54978
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplingsDucati, Lucas C.Contreras, Ruben HoracioTormena, Cláudio F.Nuclear Magnetic ResonanceGeometric EffectParamagnetic Spin-Orbit2-J(Ff) Spin-Spin Couplingshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The second-rank tensor character of the paramagnetic spin-orbit and spin-dipolar contributions to nuclear spin-spin coupling constants is usually ignored when NMR measurements are carried out in the isotropic phase. However, in this study it is shown that isotropic 2J FF couplings strongly depend on the relative orientation of the C-F bonds containing the coupling nuclei and the eigenvectors of such tensors. Predictions about such effect are obtained using a qualitative approach based on the polarization propagator formalism at the RPA, and results are corroborated performing high-level ab initio spin-spin coupling calculations at the SOPPA(CCSD)/EPR-III/ /MP2/EPR-III level in a model system. It is highlighted that no calculations at the RPA level were carried out in this work. The quite promising results reported in this paper suggest that similar properties are expected to hold for the second-rank nuclear magnetic shielding tensor. © 2012 American Chemical Society.Fil: Ducati, Lucas C.. Universidade Estadual de Campinas; BrasilFil: Contreras, Ruben Horacio. 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: Tormena, Cláudio F.. Universidade Estadual de Campinas; BrasilAmerican Chemical Society2012-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/54978Ducati, Lucas C.; Contreras, Ruben Horacio; Tormena, Cláudio F.; Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings; American Chemical Society; Journal of Physical Chemistry A; 116; 20; 5-2012; 4930-49331089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp301912xinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp301912xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:23:13Zoai:ri.conicet.gov.ar:11336/54978instacron: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:34982025-09-10 13:23:14.096CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
title Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
spellingShingle Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
Ducati, Lucas C.
Nuclear Magnetic Resonance
Geometric Effect
Paramagnetic Spin-Orbit
2-J(Ff) Spin-Spin Couplings
title_short Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
title_full Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
title_fullStr Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
title_full_unstemmed Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
title_sort Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
dc.creator.none.fl_str_mv Ducati, Lucas C.
Contreras, Ruben Horacio
Tormena, Cláudio F.
author Ducati, Lucas C.
author_facet Ducati, Lucas C.
Contreras, Ruben Horacio
Tormena, Cláudio F.
author_role author
author2 Contreras, Ruben Horacio
Tormena, Cláudio F.
author2_role author
author
dc.subject.none.fl_str_mv Nuclear Magnetic Resonance
Geometric Effect
Paramagnetic Spin-Orbit
2-J(Ff) Spin-Spin Couplings
topic Nuclear Magnetic Resonance
Geometric Effect
Paramagnetic Spin-Orbit
2-J(Ff) Spin-Spin Couplings
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The second-rank tensor character of the paramagnetic spin-orbit and spin-dipolar contributions to nuclear spin-spin coupling constants is usually ignored when NMR measurements are carried out in the isotropic phase. However, in this study it is shown that isotropic 2J FF couplings strongly depend on the relative orientation of the C-F bonds containing the coupling nuclei and the eigenvectors of such tensors. Predictions about such effect are obtained using a qualitative approach based on the polarization propagator formalism at the RPA, and results are corroborated performing high-level ab initio spin-spin coupling calculations at the SOPPA(CCSD)/EPR-III/ /MP2/EPR-III level in a model system. It is highlighted that no calculations at the RPA level were carried out in this work. The quite promising results reported in this paper suggest that similar properties are expected to hold for the second-rank nuclear magnetic shielding tensor. © 2012 American Chemical Society.
Fil: Ducati, Lucas C.. Universidade Estadual de Campinas; Brasil
Fil: Contreras, Ruben Horacio. 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: Tormena, Cláudio F.. Universidade Estadual de Campinas; Brasil
description The second-rank tensor character of the paramagnetic spin-orbit and spin-dipolar contributions to nuclear spin-spin coupling constants is usually ignored when NMR measurements are carried out in the isotropic phase. However, in this study it is shown that isotropic 2J FF couplings strongly depend on the relative orientation of the C-F bonds containing the coupling nuclei and the eigenvectors of such tensors. Predictions about such effect are obtained using a qualitative approach based on the polarization propagator formalism at the RPA, and results are corroborated performing high-level ab initio spin-spin coupling calculations at the SOPPA(CCSD)/EPR-III/ /MP2/EPR-III level in a model system. It is highlighted that no calculations at the RPA level were carried out in this work. The quite promising results reported in this paper suggest that similar properties are expected to hold for the second-rank nuclear magnetic shielding tensor. © 2012 American Chemical Society.
publishDate 2012
dc.date.none.fl_str_mv 2012-05
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/11336/54978
Ducati, Lucas C.; Contreras, Ruben Horacio; Tormena, Cláudio F.; Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings; American Chemical Society; Journal of Physical Chemistry A; 116; 20; 5-2012; 4930-4933
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/54978
identifier_str_mv Ducati, Lucas C.; Contreras, Ruben Horacio; Tormena, Cláudio F.; Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings; American Chemical Society; Journal of Physical Chemistry A; 116; 20; 5-2012; 4930-4933
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp301912x
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp301912x
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
_version_ 1842981281976025088
score 12.48226

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