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dc.contributor.author
Neto, Álvaro Cunha
dc.contributor.author
Dos Santos, Francisco P.
dc.contributor.author
Contreras, Ruben Horacio
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Rittner, Roberto
dc.contributor.author
Tormena, Cláudio F.
dc.date.available
2018-10-08T18:12:21Z
dc.date.issued
2008-11
dc.identifier.citation
Neto, Álvaro Cunha; Dos Santos, Francisco P.; Contreras, Ruben Horacio; Rittner, Roberto; Tormena, Cláudio F.; Analysis of the electronic origin of the1JCH spin-spin coupling trend in 1-X-cyclopropanes: Experimental and DFT study; American Chemical Society; Journal of Physical Chemistry A; 112; 46; 11-2008; 11956-11959
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/61886
dc.description.abstract
A conceptual analysis of the CLOPPA (Contributions from Localized Orbitals within the Polarization Propagator Approach) expressions that deconvolute NMR spin-spin coupling constants [Diz A. C.; Giribet C. G.; Ruiz de Azúa, M. C.; Contreras, R. H. Int. J. Quantum Chem. 1990, 37, 663.] into orbital contributions can provide an in-depth insight into the features of the electronic molecular structure that originate a given 1JCH experimental trend. In this work, several 1-X-cyclopropane derivatives are taken as model compounds to apply such ideas to rationalize substituent effects on the Fermi contact term of 1JC1,H spin-spin coupling. It is shown that in this type of coupling, its experimental trend, as measured in this work, cannot be accounted for with only the "bond" and the "other bond" contributions, requiring the inclusion of "other antibonding contributions". Such effect is discussed in terms of hyperconjugative interactions. © 2008 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.classification
Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Analysis of the electronic origin of the1JCH spin-spin coupling trend in 1-X-cyclopropanes: Experimental and DFT study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-10-05T19:11:32Z
dc.journal.volume
112
dc.journal.number
46
dc.journal.pagination
11956-11959
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington DC
dc.description.fil
Fil: Neto, Álvaro Cunha. Universidade Estadual de Campinas; Brasil
dc.description.fil
Fil: Dos Santos, Francisco P.. 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: Rittner, Roberto. Universidade Estadual de Campinas; Brasil
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/jp8069805
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp8069805


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