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DC Field | Value | Language |
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dc.creator | Fonseca, Tânia A. O. | - |
dc.creator | Freitas, Matheus P. | - |
dc.creator | Cormanich, Rodrigo A. | - |
dc.creator | Ramalho, Teodorico C. | - |
dc.creator | Tormena, Cláudio F. | - |
dc.creator | Rittner, Roberto | - |
dc.date.accessioned | 2020-05-24T20:20:50Z | - |
dc.date.available | 2020-05-24T20:20:50Z | - |
dc.date.issued | 2012-01-19 | - |
dc.identifier.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. | pt_BR |
dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/41161 | - |
dc.description.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. | pt_BR |
dc.language | en_US | pt_BR |
dc.publisher | Beilstein-Institut | pt_BR |
dc.rights | acesso aberto | pt_BR |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | * |
dc.source | Beilstein Journal of Organic Chemistry | pt_BR |
dc.subject | Conformational analysis | pt_BR |
dc.subject | 2'-haloflavonols | pt_BR |
dc.subject | Intramolecular hydrogen bond | pt_BR |
dc.subject | Nonbonding interactions | pt_BR |
dc.subject | Theoretical calculations | pt_BR |
dc.title | Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols | pt_BR |
dc.type | Artigo | pt_BR |
Appears in Collections: | DQI - Artigos publicados em periódicos |
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File | Description | Size | Format | |
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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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