Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorFonseca, Tânia A. O.-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorCormanich, Rodrigo A.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorTormena, Cláudio F.-
Autor(es): dc.creatorRittner, Roberto-
Data de aceite: dc.date.accessioned2026-02-09T11:48:25Z-
Data de disponibilização: dc.date.available2026-02-09T11:48:25Z-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2012-01-19-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41161-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1147874-
Descrição: dc.descriptionThe 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.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Publicador: dc.publisherBeilstein-Institut-
Direitos: dc.rightsacesso aberto-
Direitos: dc.rightshttp://creativecommons.org/licenses/by/4.0/-
Direitos: dc.rightshttp://creativecommons.org/licenses/by/4.0/-
???dc.source???: dc.sourceBeilstein Journal of Organic Chemistry-
Palavras-chave: dc.subjectConformational analysis-
Palavras-chave: dc.subject2'-haloflavonols-
Palavras-chave: dc.subjectIntramolecular hydrogen bond-
Palavras-chave: dc.subjectNonbonding interactions-
Palavras-chave: dc.subjectTheoretical calculations-
Título: dc.titleComputational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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