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dc.contributor.author
Favaro, Denize C.
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Ducati, Lucas C.
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Dos Santos, Francisco P.
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Contreras, Ruben Horacio
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Tormena, Claudio F.
dc.date.available
2018-08-22T18:39:41Z
dc.date.issued
2011-11
dc.identifier.citation
Favaro, Denize C.; Ducati, Lucas C.; Dos Santos, Francisco P.; Contreras, Ruben Horacio; Tormena, Claudio F.; Stereochemical dependence of 3J CH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol derivatives; American Chemical Society; Journal of Physical Chemistry A; 115; 50; 11-2011; 14539-14545
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/56650
dc.description.abstract
Theoretical and experimental studies on 3J C2H6eq NMR spin - spin coupling constants in both the 2-X-4-t-butyl-cyclohexanone (X = H, CH 3, F, Cl, and Br) and in their alcohol derivatives series are reported. Results thus found are rationalized in terms of the transmission of the Fermi contact contribution to such couplings. To this end, dependencies of 3J C2H6eq couplings versus the C 2 - C 1 - C 6 angle are compared in both series for equatorial and axial X orientations. The main trend is described in terms of the rear lobes interaction. Besides, for X = halogen atom in equatorial orientation a rather strong interaction between oxygen and halogen lone pairs is observed, and its influence on 3J C2H6eq couplings is discussed and rationalized in terms of different Fermi contact transmission pathways. (Figure presented) © 2011 American Chemical Society.
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application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
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https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Vicinal 3-J(Ch) Couplings
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Stereochemical Dependence
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Proximity Interaction
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Substituent Effect on Rear Lobe Interaction
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Stereochemical dependence of 3J CH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol 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
2018-08-21T14:27:51Z
dc.journal.volume
115
dc.journal.number
50
dc.journal.pagination
14539-14545
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Favaro, Denize C.. Universidade Estadual de Campinas; Brasil
dc.description.fil
Fil: Ducati, Lucas C.. Universidade Estadual de Campinas; Brasil
dc.description.fil
Fil: Dos Santos, Francisco P.. Universidade Estadual de Campinas; Brasil
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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
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Fil: Tormena, Claudio 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/jp2083456
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