Stereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorBühl, Michael-
Autor(es): dc.creatorO’Hagan, David-
Autor(es): dc.creatorCormanich, Rodrigo A.-
Autor(es): dc.creatorTormena, Cláudio F.-
Data de aceite: dc.date.accessioned2026-02-09T12:08:12Z-
Data de disponibilização: dc.date.available2026-02-09T12:08:12Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2012-01-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41819-
Fonte completa do material: dc.identifierhttps://pubs.acs.org/doi/10.1021/jp211949m-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1155092-
Descrição: dc.descriptionThe conformational preference of the widely utilized anesthetic fluoromethyl-1,1,1,3,3,3-hexafluoro-2-propyl ether (sevoflurane) has been investigated computationally and by NMR spectroscopy. Three conformational minima were located at the B3LYP/aug-cc-pVDZ level, but one is significantly more stable (by ca. 4 kcal/mol) than the other two. This is the case both for gas phase calculations and for solution NMR data. Although the main conformer is stabilized by electron delocalization (nO → σ*C–F), this type of hyperconjugation was not found to be the main driver for the conformer stabilization in the gas phase and, consequently, for the apparent anomeric effect in sevoflurane. Instead, more classical steric and electrostatic interactions appear to be responsible for the conformational energies. Also the 1JCF coupling constants do not appear to be dominated by hyperconjugation; again, dipolar interactions are invoked instead.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Chemical Society (ACS)-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceThe Journal of Physical Chemistry A-
Palavras-chave: dc.subjectMolecular properties-
Palavras-chave: dc.subjectSolvents-
Palavras-chave: dc.subjectMolecular structure-
Palavras-chave: dc.subjectMolecular interactions-
Palavras-chave: dc.subjectGases-
Título: dc.titleStereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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