Conformational analysis and intramolecular interactions in aminofluorobenzoic acids

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorSilla, Josué M.-
Autor(es): dc.creatorCormanich, Rodrigo A.-
Autor(es): dc.creatorRittner, Roberto-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T12:05:50Z-
Data de disponibilização: dc.date.available2026-02-09T12:05:50Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2013-01-29-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41830-
Fonte completa do material: dc.identifierhttps://pubs.acs.org/doi/10.1021/jp311791g-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1154230-
Descrição: dc.descriptionSome aminofluorobenzoic acids were studied to evaluate the power of the F···HO hydrogen bond and other interactions as driving forces of the conformational isomerism of these compounds. Despite the occurrence of this hydrogen bond in the 2-fluorinated derivatives, as well as attractive O/F nonbonding interactions and NH···O═C hydrogen bond, the O/O repulsion dictates the orientation of the carboxyl group. Unlike 2-fluorophenol, which is reported to not experience a F···HO hydrogen bond, 2-fluorobenzoic acid derivatives were calculated to exhibit such interaction, but it could not be monitored experimentally by means of F/H(O) coupling constant, because of the low solubility of these compounds in nonpolar solvents, the acidity of the carboxyl hydrogen, the small population of some conformers capable of exhibiting hydrogen bond, and the solute self-association in solution, which make their conformational equilibrium different from that in gas phase.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Chemical Society (ACS)-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceThe Journal of Physical Chemistry A-
Palavras-chave: dc.subjectHydrogen-
Palavras-chave: dc.subjectCarboxyls-
Palavras-chave: dc.subjectEnergy-
Palavras-chave: dc.subjectNoncovalent interactions-
Palavras-chave: dc.subjectMolecular structure-
Título: dc.titleConformational analysis and intramolecular interactions in aminofluorobenzoic acids-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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