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

Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41848

Título:	The seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution
Palavras-chave:	NMR spectroscopies Infrared spectroscopies Entropy effects Bulk solvation effects
Data do documento:	29-Jul-2014
Editor:	Royal Society of Chemistry (RSC)
Citação:	CORMANICH, 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.
Resumo:	No 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.
URI:	https://pubs.rsc.org/en/content/articlelanding/2014/CP/C4CP02463J#!divAbstract http://repositorio.ufla.br/jspui/handle/1/41848
Aparece nas coleções:	DQI - Artigos publicados em periódicos

Arquivos associados a este item:

Não existem arquivos associados a este item.