title: Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols.
abstract: 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.
authors.affiliation: Chemistry Department, Federal University of Lavras, CP 3037, 37200-000, Lavras, MG, Brazil.
authors.forename: Tânia A O
authors.initials: TA
authors.lastname: Fonseca
authors.forename: Matheus P
authors.initials: MP
authors.lastname: Freitas
authors.forename: Rodrigo A
authors.initials: RA
authors.lastname: Cormanich
authors.forename: Teodorico C
authors.initials: TC
authors.lastname: Ramalho
authors.forename: Cláudio F
authors.initials: CF
authors.lastname: Tormena
authors.forename: Roberto
authors.initials: R
authors.lastname: Rittner