The role of nonbonding interactions and the presence of fluoride on the conformational isomerism of 1,2-ethanediol

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSilva, Weslley G. D. P.-
Autor(es): dc.creatorSilla, Josué M.-
Autor(es): dc.creatorCormanich, Rodrigo A.-
Autor(es): dc.creatorFernandes, Sergio A.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T11:47:28Z-
Data de disponibilização: dc.date.available2026-02-09T11:47:28Z-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2016-07-01-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/32800-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S030101041530135X#!-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1147529-
Descrição: dc.descriptionThis work reports the analysis of the effects ruling the conformational preference of 1,2-ethanediol (1,2-ED) using theoretical calculations, since there is no general consensus about the role of intramolecular hydrogen bond on the conformational isomerism of 1,2-ED. While the predominance of the gauche conformers along with the OCCO fragment relative to the trans ones was found to be mainly due to hyperconjugation, the orientation of the hydroxyl groups is better described by a balance between low steric hindrance and high stabilization from hyperconjugation than by intramolecular hydrogen bond. Nevertheless, the presence of a fluoride anion induces a conformational change in 1,2-ED that maximizes hydrogen bonds between the fluoride and the hydroxyl groups. This effect was observed experimentally by the shift of 1H(O) and 19F NMR signals upon complexation, then suggesting that compounds containing the 1,2-ED moiety can be possible anion transporters.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceChemical Physics-
Palavras-chave: dc.subjectConformational analysis-
Palavras-chave: dc.subjectHydrogen bond-
Palavras-chave: dc.subjectTheoretical calculations-
Palavras-chave: dc.subjectAnálise conformacional-
Palavras-chave: dc.subjectLigação de hidrogênio-
Palavras-chave: dc.subjectCálculos teóricos-
Título: dc.titleThe role of nonbonding interactions and the presence of fluoride on the conformational isomerism of 1,2-ethanediol-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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