Density functional study of the one-bond C-F coupling constant in a-fluorocarbonyl and a-fluorosulfonyl compounds

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorBühl, Michael-
Data de aceite: dc.date.accessioned2026-02-09T12:28:34Z-
Data de disponibilização: dc.date.available2026-02-09T12:28:34Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2012-08-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41821-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0022113912001583-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1162047-
Descrição: dc.description1JCF 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.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Fluorine Chemistry-
Palavras-chave: dc.subject1JCF coupling constant-
Palavras-chave: dc.subjectα-Fluorocarbonyl-
Palavras-chave: dc.subjectα-Fluorosulfonyl-
Palavras-chave: dc.subjectDipolar interactions-
Palavras-chave: dc.subjectHyperconjugation-
Título: dc.titleDensity functional study of the one-bond C-F coupling constant in a-fluorocarbonyl and a-fluorosulfonyl compounds-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

Não existem arquivos associados a este item.