Stereochemical Dependence of (3)J(CH) Coupling Constants in 2-Substituted 4-t-Butyl-cyclohexanone and Their Alcohol Derivatives

dc.creatorFavaro, DC
dc.creatorDucati, LC
dc.creatordos Santos, FP
dc.creatorContreras, RH
dc.creatorTormena, CF
dc.date2011
dc.dateDEC 22
dc.date2014-07-31T14:14:06Z
dc.date2015-11-26T16:47:48Z
dc.date2014-07-31T14:14:06Z
dc.date2015-11-26T16:47:48Z
dc.date.accessioned2018-03-28T23:34:02Z
dc.date.available2018-03-28T23:34:02Z
dc.identifierJournal Of Physical Chemistry A. Amer Chemical Soc, v. 115, n. 50, n. 14539, n. 14545, 2011.
dc.identifier1089-5639
dc.identifierWOS:000297947300036
dc.identifier10.1021/jp2083456
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/75199
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/75199
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1274950
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionTheoretical and experimental studies on (3)J(C2H6eq) NMR spin-spin coupling constants in both the 2-X-4-t-butyl-cyclohexanone (X = H, CH3, 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 (3)J(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 (3)J(C2H6eq) couplings is discussed and rationalized in terms of different Fermi contact transmission pathways.
dc.description115
dc.description50
dc.description14539
dc.description14545
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCONICET [PIP 0369/10]
dc.descriptionUBATEC [X047]
dc.description[10/15765-4]
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAPESP [10/10993-9]
dc.descriptionCONICET [PIP 0369/10]
dc.descriptionUBATEC [X047]
dc.description[10/15765-4]
dc.languageen
dc.publisherAmer Chemical Soc
dc.publisherWashington
dc.publisherEUA
dc.relationJournal Of Physical Chemistry A
dc.relationJ. Phys. Chem. A
dc.rightsfechado
dc.sourceWeb of Science
dc.subjectNuclear-magnetic-resonance
dc.subjectSpin-spin Couplings
dc.subjectPolarization Propagator Analysis
dc.subjectHyperconjugative Interactions
dc.subjectTransmission Mechanisms
dc.subjectDensity
dc.subjectProton
dc.subjectExchange
dc.subject(3)j(hh)
dc.subjectAtoms
dc.titleStereochemical Dependence of (3)J(CH) Coupling Constants in 2-Substituted 4-t-Butyl-cyclohexanone and Their Alcohol Derivatives
dc.typeArtículos de revistas


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