Theoretical investigation of the substituent effects in the conformational isomerism of bromoalkoxycyclohexanes

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorSilla, Josué M.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T12:10:48Z-
Data de disponibilização: dc.date.available2026-02-09T12:10:48Z-
Data de envio: dc.date.issued2020-06-24-
Data de envio: dc.date.issued2020-06-24-
Data de envio: dc.date.issued2012-11-01-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41570-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S2210271X12004148-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1156031-
Descrição: dc.descriptionIsodesmic 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.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceComputational and Theoretical Chemistry-
Palavras-chave: dc.subjectConformational analysis-
Palavras-chave: dc.subjectIsodesmic reactions-
Palavras-chave: dc.subjectIntramolecular interactions-
Palavras-chave: dc.subjectBromoalkoxycyclohexanes-
Título: dc.titleTheoretical investigation of the substituent effects in the conformational isomerism of bromoalkoxycyclohexanes-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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