Conformational study of naringenin in the isolated and solvated states by semiempirical and AB Initio methods.

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorPerry, Katia da Silva Peixoto-
Autor(es): dc.creatorNagem, Tanus Jorge-
Autor(es): dc.creatorAlmeida, Wagner Batista de-
Data de aceite: dc.date.accessioned2025-08-21T15:43:34Z-
Data de disponibilização: dc.date.available2025-08-21T15:43:34Z-
Data de envio: dc.date.issued2017-06-13-
Data de envio: dc.date.issued2017-06-13-
Data de envio: dc.date.issued1999-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/handle/123456789/7945-
Fonte completa do material: dc.identifierhttps://link.springer.com/article/10.1023/A:1022094901758-
Fonte completa do material: dc.identifierhttps://doi.org/10.1023/A:1022094901758-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1022607-
Descrição: dc.descriptionNaringenin is a natural widespread flavanone occurring in different foodstuffs that presents several important biological activities. Although its properties are well documented, its mechanisms of action are still controversial. The present article reports a conformational analysis of naringenin, using the semiempirical AM1 and ab initio methods, at the Hartree-Fock level of theory. The 3-21G, 3-21G*, 6-31G, and 6-31G** basis sets were used. The electron correlation effects were included through the M011er-Plesset second-order perturbation theory. The solvation of naringenin has been investigated through the standard SCRF, the supermolecule (SM), and the combined SM/SCRF models. The results have shown that there are two degenerate forms of naringenin, differing mainly by the orientation of a hydroxyl group (C4'—OH). The energy barrier for the interconversion between them is ca. 6 kcal.mol-1, suggesting some conjugation between the p-system of the aromatic B ring and the hydroxyl group (C4'—OH).-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsrestrito-
Palavras-chave: dc.subjectNaringenin-
Palavras-chave: dc.subjectConformational analysis-
Palavras-chave: dc.subjectSolvation effects-
Título: dc.titleConformational study of naringenin in the isolated and solvated states by semiempirical and AB Initio methods.-
Aparece nas coleções:Repositório Institucional - UFOP

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