Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41821
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dc.creatorFreitas, Matheus P.-
dc.creatorBühl, Michael-
dc.date.accessioned2020-07-12T23:10:08Z-
dc.date.available2020-07-12T23:10:08Z-
dc.date.issued2012-08-
dc.identifier.citationFREITAS, M. P.; BUHL, M. Density functional study of the one-bond C-F coupling constant in a-fluorocarbonyl and a-fluorosulfonyl compounds. Journal of Fluorine Chemistry, [S.l.], v. 140, p. 82-87, Aug. 2012. DOI: 10.1016/j.jfluchem.2012.05.007.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S0022113912001583pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41821-
dc.description.abstract1JCF coupling constants of α-fluorocarbonyl and α-fluorosulfonyl model compounds are analyzed at the BHandH/EPR-III level of density functional theory. For fluoroethanal, 1JCF follows the electrostatic-based behavior exhibited by 1,2-difluoroethane, whereas for (fluoromethyl)sulfone, hyperconjugation is indicated to be important as well. The variation of 1JCF during rotation about the CS bond parallels that of the nF → σ*CS donor–acceptor interaction, which is a result of the better electron acceptor ability of the σ*CS(O2) orbital when compared to the corresponding σ*CC(O) orbital of α-fluorocarbonyl compounds. Because the rotational profile of 1JCF is non-monotonic in (fluoromethyl)sulfone, this coupling constant is indicated to be of limited diagnostic value to probe the conformations of α-fluorosulfones.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Fluorine Chemistrypt_BR
dc.subject1JCF coupling constantpt_BR
dc.subjectα-Fluorocarbonylpt_BR
dc.subjectα-Fluorosulfonylpt_BR
dc.subjectDipolar interactionspt_BR
dc.subjectHyperconjugationpt_BR
dc.titleDensity functional study of the one-bond C-F coupling constant in a-fluorocarbonyl and a-fluorosulfonyl compoundspt_BR
dc.typeArtigopt_BR
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