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dc.contributor.author
Vilcachagua, Janaina Dantas
dc.contributor.author
Ducati, Lucas C.
dc.contributor.author
Rittner, Roberto
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Contreras, Ruben Horacio
dc.contributor.author
Tormena, Cláudio F.
dc.date.available
2018-08-27T16:43:24Z
dc.date.issued
2011-01
dc.identifier.citation
Vilcachagua, Janaina Dantas; Ducati, Lucas C.; Rittner, Roberto; Contreras, Ruben Horacio; Tormena, Cláudio F.; Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1 JCF coupling constants in fluorobenzene derivatives; American Chemical Society; Journal of Physical Chemistry A; 115; 7; 1-2011; 1272-1279
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/57206
dc.description.abstract
Interesting insight into the electronic molecular structure changes associated with substituent effects on the Fermi contact (FC) and paramagnetic spin-orbit (PSO) terms of 1JCF NMR coupling constants (SSCCs) in o-X-, m-X-, and p-X-fluorobenzenes (X = NH2; NO 2) is presented. The formulation of this approach is based on the influence of different conjugative and hyperconjugative interactions on a second-order property, which can be qualitatively predicted if it is known how they affect the main virtual excitations entering into that second-order property. A set of consistent approximations are introduced in order to analyze the behavior of occupied and virtual orbitals, which define some experimental trends for 1JCF spin-spin coupling constants. In addition, DFT hybrid functionals were used, and a similar degree of confidence to compute the 1JCF with those observed for the SOPPA(CCSD) method was obtained. The 1JCF SSCCs for ezetimibe, a commercially fluorinated drug used to reduce cholesterol levels, were measured and DFT-calculated, and the qualitative approach quoted above was applied. As a byproduct, a possible method to determine experimentally a significant PSO contribution to 1JCF SSCCs is discussed. © 2011 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
Nmr 2j(Cf) Couplings
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Fluorobenzene Derivatives
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Ortho Effect
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Substituent Effects
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1 JCF coupling constants in fluorobenzene derivatives
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-24T13:43:56Z
dc.journal.volume
115
dc.journal.number
7
dc.journal.pagination
1272-1279
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Vilcachagua, Janaina Dantas. Universidade Estadual de Campinas; Brasil
dc.description.fil
Fil: Ducati, Lucas C.. Universidade Estadual de Campinas; Brasil
dc.description.fil
Fil: Rittner, Roberto. Universidade Estadual de Campinas; Brasil
dc.description.fil
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
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/http://dx.doi.org/10.1021/jp110290b


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