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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|
|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.|
intramolecular hydrogen bond
|Appears in Collections:||Artigos e Materiais de Revistas Científicas - Unicamp|
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