Artículos de revistas
Computational evidence for intramolecular hydrogen bonding and nonbonding X center dot center dot center dot O interactions in 2 '-haloflavonols
Registro en:
Beilstein Journal Of Organic Chemistry. Beilstein-institut, v. 8, 2012.
1860-5397
WOS:000299255100001
10.3762/bjoc.8.12
Autor
Fonseca, TAO
Freitas, MP
Cormanich, RA
Ramalho, TC
Tormena, CF
Rittner, R
Institución
Resumen
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) 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. 8 Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)