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http://repositorio.ufla.br/jspui/handle/1/41161| Title: | Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols |
| Keywords: | Conformational analysis 2'-haloflavonols Intramolecular hydrogen bond Nonbonding interactions Theoretical calculations |
| Issue Date: | 19-Jan-2012 |
| Publisher: | Beilstein-Institut |
| Citation: | 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. |
| 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. |
| URI: | http://repositorio.ufla.br/jspui/handle/1/41161 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| ARTIGO_Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols.pdf | 569,7 kB | Adobe PDF | View/Open |
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