Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41570
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dc.creatorSilla, Josué M.-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2020-06-24T21:42:20Z-
dc.date.available2020-06-24T21:42:20Z-
dc.date.issued2012-11-01-
dc.identifier.citationSILLA, J. M.; FREITAS, M. P. Theoretical investigation of the substituent effects in the conformational isomerism of bromoalkoxycyclohexanes. Computational and Theoretical Chemistry, [S.l.], v. 999, p. 89-92, Nov. 2012. DOI: 10.1016/j.comptc.2012.08.019.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S2210271X12004148pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41570-
dc.description.abstractIsodesmic reactions and the energy of intramolecular interactions in bromoalkoxycyclohexanes (alkoxy = OMe, OEt, OiPr and OtBu) were computed to evaluate the effect of bromine and alkoxy groups when bonded together in a cyclohexane ring to give cis and trans-1,2, 1,3 and 1,4 isomers. According to the enthalpy energies obtained from the isodesmic reactions, the bromine atom is preferred to be introduced axially in methoxycyclohexane to give trans-1-bromo-2-methoxycyclohexane; otherwise, equatorial introduction of the bromine atom is favoured. Either direct or indirect intramolecular interactions involving OR and Br, obtained from comparison with the conformational energies of the monosubstituted cyclohexanes, indicate a preference for bromine axially oriented, except for the cis-1,3 isomer, in which the OR and Br groups experience high steric hindrance to each other. The effect of R is generally invariant.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceComputational and Theoretical Chemistrypt_BR
dc.subjectConformational analysispt_BR
dc.subjectIsodesmic reactionspt_BR
dc.subjectIntramolecular interactionspt_BR
dc.subjectBromoalkoxycyclohexanespt_BR
dc.titleTheoretical investigation of the substituent effects in the conformational isomerism of bromoalkoxycyclohexanespt_BR
dc.typeArtigopt_BR
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