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

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dc.creatorCormanich, R. A.
dc.creatorRittner, R.
dc.creatorFreitas, M. P.
dc.creatorBühl, M.
dc.date.accessioned2020-07-12T23:43:49Z
dc.date.available2020-07-12T23:43:49Z
dc.date.issued2014-07-29
dc.description.abstractNo 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.pt_BR
dc.identifier.citationCORMANICH, R. A.et al. The seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution. Physical Chemistry Chemical Physics, [S.l.], v. 36, n. 16, p. 19212-19217, July 2014. DOI: 10.1039/C4CP02463J.pt_BR
dc.identifier.urihttps://repositorio.ufla.br/handle/1/41848
dc.identifier.urihttps://pubs.rsc.org/en/content/articlelanding/2014/CP/C4CP02463J#!divAbstractpt_BR
dc.languageen_USpt_BR
dc.publisherRoyal Society of Chemistry (RSC)pt_BR
dc.rightsopenAccesspt_BR
dc.sourcePhysical Chemistry Chemical Physics (PCCP)pt_BR
dc.subjectNMR spectroscopiespt_BR
dc.subjectInfrared spectroscopiespt_BR
dc.subjectEntropy effectspt_BR
dc.subjectBulk solvation effectspt_BR
dc.titleThe seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solutionpt_BR
dc.typeArtigopt_BR

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