Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41161
Título: Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols
Palavras-chave: Conformational analysis
2'-haloflavonols
Intramolecular hydrogen bond
Nonbonding interactions
Theoretical calculations
Data do documento: 19-Jan-2012
Editor: Beilstein-Institut
Citação: FONSECA, 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.
Resumo: The 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.
URI: http://repositorio.ufla.br/jspui/handle/1/41161
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