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dc.contributor.author
Favaro, Denize C.
dc.contributor.author
Contreras, Ruben Horacio
dc.contributor.author
Tormena, Claudio F.
dc.date.available
2015-10-09T13:15:56Z
dc.date.issued
2013-04-04
dc.identifier.citation
Favaro, Denize C.; Contreras, Ruben Horacio; Tormena, Claudio F.; The electronic origin of unusually large nJFN coupling constants in some Fluoroximes; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 51; 6; 4-4-2013; 334-338
dc.identifier.issn
0749-1581
dc.identifier.uri
http://hdl.handle.net/11336/2453
dc.description.abstract
SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through-space transmission of JFN coupling constants for the fluoroximes studied in this work. Because of the well-known behavior of FC term, a new rationalization for the experimental TSJFN SSCC is presented. It is mainly based on the overlap matrix (Sij) between fluorine and nitrogen lone pairs obtained from NBO analyses. An expression is proposed to take into account the influence of the electronic density (Dij) between coupled nuclei as well as the s% character at the site of the coupling nuclei of bonds and non-bonding electron pairs involved in Dij. In using this approach, a linear correlation between TSJFN versus Dij is obtained. The most important aspect of this rationalization is related to the facility for understanding the behavior of some unusual experimental coupling constants. It is shown that, at least in this case, the electronic origin of the so-called through-space coupling is transmitted through to the overlap of orbitals on the coupled atoms, suggesting that, at least for these compounds, instead of through-space coupling, it should better be dubbed as ‘through overlapping orbital coupling’.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Ltd
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
NJFN THROUGH SPACE COUPLING CONSTANTS
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DFN DEPENDENCE
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LONE PAIRS INTERACTION
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OVERLAP MATRIX
dc.subject.classification
Química Analítica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
The electronic origin of unusually large nJFN coupling constants in some Fluoroximes
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-03-30 10:35:44.97925-03
dc.journal.volume
51
dc.journal.number
6
dc.journal.pagination
334-338
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Favaro, Denize 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; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
dc.description.fil
Fil: Tormena, Claudio F.. Universidade Estadual de Campinas; Brasil
dc.journal.title
Magnetic Resonance in Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.3950/abstract
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/DOI:10.1002/mrc.3950
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