A theoretical view on the conformer stabilization of butane

Cormanich, Rodrigo A.; Freitas, Matheus P.

Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41425

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Campo DC	Valor	Idioma
dc.creator	Cormanich, Rodrigo A.	-
dc.creator	Freitas, Matheus P.	-
dc.date.accessioned	2020-06-15T00:36:45Z	-
dc.date.available	2020-06-15T00:36:45Z	-
dc.date.issued	2009-10	-
dc.identifier.citation	CORMANICH, R. A.; FREITAS, M. P. A theoretical view on the conformer stabilization of butane. Journal of Organic Chemistry, [S.l.], v. 74, n. 21, p. 8384-8387, Oct. 2009. DOI: 10.1021/jo901705p.	pt_BR
dc.identifier.uri	https://pubs.acs.org/doi/10.1021/jo901705p	pt_BR
dc.identifier.uri	http://repositorio.ufla.br/jspui/handle/1/41425	-
dc.description.abstract	The 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.	pt_BR
dc.language	en_US	pt_BR
dc.publisher	American Chemical Society (ACS)	pt_BR
dc.rights	restrictAccess	pt_BR
dc.source	Journal of Organic Chemistry (JOC)	pt_BR
dc.subject	Chemical structure	pt_BR
dc.subject	Energy	pt_BR
dc.subject	Molecular structure	pt_BR
dc.subject	Alkyls	pt_BR
dc.subject	Potential energy	pt_BR
dc.title	A theoretical view on the conformer stabilization of butane	pt_BR
dc.type	Artigo	pt_BR
Aparece nas coleções:	DQI - Artigos publicados em periódicos

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