Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

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dc.creatorFonseca, Tânia A. O.
dc.creatorFreitas, Matheus P.
dc.creatorCormanich, Rodrigo A.
dc.creatorRamalho, Teodorico C.
dc.creatorTormena, Cláudio F.
dc.creatorRittner, Roberto
dc.date.accessioned2020-05-24T20:20:50Z
dc.date.available2020-05-24T20:20:50Z
dc.date.issued2012-01-19
dc.description.abstractThe conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H–O intramolecular hydrogen bond, but an unusual C–F···H–O hydrogen-bond and intramolecular C–X···O nonbonding interactions are also present in such compounds.pt_BR
dc.identifier.citationFONSECA, T. A. O. et al. Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols. Beilstein Journal of Organic Chemistry, [S.l.], v. 8, p. 112-117, Jan. 2012. DOI: 10.3762/bjoc.8.12.pt_BR
dc.identifier.urihttps://repositorio.ufla.br/handle/1/41161
dc.languageen_USpt_BR
dc.publisherBeilstein-Institutpt_BR
dc.rightsacesso abertopt_BR
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.sourceBeilstein Journal of Organic Chemistrypt_BR
dc.subjectConformational analysispt_BR
dc.subject2'-haloflavonolspt_BR
dc.subjectIntramolecular hydrogen bondpt_BR
dc.subjectNonbonding interactionspt_BR
dc.subjectTheoretical calculationspt_BR
dc.titleComputational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonolspt_BR
dc.typeArtigopt_BR

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