Orbital interactions in 2-Halocyclohexanones as analyzed by means of theoretical calculations

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorCoelho, Jakelyne V.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T11:19:41Z-
Data de disponibilização: dc.date.available2026-02-09T11:19:41Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2010-02-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41802-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0166128009007398-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1138535-
Descrição: dc.descriptionThe stereoelectronic interactions governing the conformational isomerism of 2-halocyclohexanones have been investigated by using an isodesmic reaction model. It has been found that 2-axial halogenation of cyclohexanone is thermodynamically favoured, whilst insertion of an equatorial bromine or iodine is not. Overall, inclusion of axial halogens in cyclohexanone is preferred to equatorial entrance and, according to NBO calculations, this behaviour is due to electron donation from nonbonding and C-X orbitals to πCO∗ antibonding orbital, in addition to steric and electrostatic effects.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Structure: THEOCHEM-
Palavras-chave: dc.subjectIsodesmic reaction-
Palavras-chave: dc.subjectConformational analysis-
Palavras-chave: dc.subjectNBO-
Palavras-chave: dc.subject2-Halocyclohexanones-
Palavras-chave: dc.subjectNatural bond orbital (NBO)-
Título: dc.titleOrbital interactions in 2-Halocyclohexanones as analyzed by means of theoretical calculations-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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