A theoretical view on the conformer stabilization of butane

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorCormanich, Rodrigo A.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T11:25:09Z-
Data de disponibilização: dc.date.available2026-02-09T11:25:09Z-
Data de envio: dc.date.issued2020-06-15-
Data de envio: dc.date.issued2020-06-15-
Data de envio: dc.date.issued2009-10-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41425-
Fonte completa do material: dc.identifierhttps://pubs.acs.org/doi/10.1021/jo901705p-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1140395-
Descrição: dc.descriptionThe rotational barrier and conformer energies of butane are well-known, but the contributing effects to its conformational isomerism are still unclear. Calculated potential energy surfaces for the relaxed and vertical (bond distances and angles frozen) structures, together with NBO analysis, suggest that approaching or distancing methyl groups involve substantial energy costs between the gauche and anti isomers, while hyperconjugative interactions play an important, but not prevalent, role for the conformational isomerism of butane.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Chemical Society (ACS)-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Organic Chemistry (JOC)-
Palavras-chave: dc.subjectChemical structure-
Palavras-chave: dc.subjectEnergy-
Palavras-chave: dc.subjectMolecular structure-
Palavras-chave: dc.subjectAlkyls-
Palavras-chave: dc.subjectPotential energy-
Título: dc.titleA theoretical view on the conformer stabilization of butane-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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