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Type: Artigo de periódico
Title: Computational evidence for intramolecular hydrogen bonding and nonbonding X center dot center dot center dot O interactions in 2 '-haloflavonols
Author: Fonseca, TAO
Freitas, MP
Cormanich, RA
Ramalho, TC
Tormena, CF
Rittner, R
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 center dot center dot center dot H-O intramolecular hydrogen bond, but an unusual C-F center dot center dot center dot H-O hydrogen-bond and intramolecular C-X center dot center dot center dot O nonbonding interactions are also present in such compounds.
Subject: conformational analysis
intramolecular hydrogen bond
nonbonding interactions
theoretical calculations
Country: Alemanha
Editor: Beilstein-institut
Citation: Beilstein Journal Of Organic Chemistry. Beilstein-institut, v. 8, 2012.
Rights: aberto
Identifier DOI: 10.3762/bjoc.8.12
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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