The seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorCormanich, R. A.-
Autor(es): dc.creatorRittner, R.-
Autor(es): dc.creatorFreitas, M. P.-
Autor(es): dc.creatorBühl, M.-
Data de aceite: dc.date.accessioned2026-02-09T11:09:22Z-
Data de disponibilização: dc.date.available2026-02-09T11:09:22Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2014-07-29-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41848-
Fonte completa do material: dc.identifierhttps://pubs.rsc.org/en/content/articlelanding/2014/CP/C4CP02463J#!divAbstract-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1134938-
Descrição: dc.descriptionNo CF⋯HO intramolecular hydrogen bonds (IHBs) in 2-fluoroethanol, 3-fluoropropanol and 4-fluorobutanol can be detected experimentally in solution by NMR and infrared spectroscopies. According to ab initio (MP2/aug-cc-pVDZ) and DFT calculations (B3LYP), a CF⋯HO IHB has no influence on the conformational behavior of 2-fluoroethanol, while it stabilises the global minima of 3-fluoropropanol and 4-fluorobutanol for the isolated molecules. Entropy and bulk solvation effects, even in nonpolar media, such as CCl4, cyclohexane and dichloromethane, are indicated to diminish the population of these global minima, apparently below the detection limit.-
Idioma: dc.languageen-
Publicador: dc.publisherRoyal Society of Chemistry (RSC)-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourcePhysical Chemistry Chemical Physics (PCCP)-
Palavras-chave: dc.subjectNMR spectroscopies-
Palavras-chave: dc.subjectInfrared spectroscopies-
Palavras-chave: dc.subjectEntropy effects-
Palavras-chave: dc.subjectBulk solvation effects-
Título: dc.titleThe seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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