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dc.contributor.author
Ducati, Lucas C.
dc.contributor.author
Contreras, Ruben Horacio
dc.contributor.author
Tormena, Cláudio F.
dc.date.available
2018-08-10T17:51:04Z
dc.date.issued
2012-05
dc.identifier.citation
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
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/54978
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Nuclear Magnetic Resonance
dc.subject
Geometric Effect
dc.subject
Paramagnetic Spin-Orbit
dc.subject
2-J(Ff) Spin-Spin Couplings
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-10T17:44:31Z
dc.journal.volume
116
dc.journal.number
20
dc.journal.pagination
4930-4933
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Ducati, Lucas C.. Universidade Estadual de Campinas; Brasil
dc.description.fil
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
dc.description.fil
Fil: Tormena, Cláudio F.. Universidade Estadual de Campinas; Brasil
dc.journal.title
Journal of Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/jp301912x
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp301912x


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