1hJFH coupling in 2-fluorophenol revisited: is intramolecular hydrogen bond responsible for this long-range coupling?

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorCormanich, Rodrigo A.-
Autor(es): dc.creatorMoreira, Marilua A.-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorAnconi, Cléber P. A.-
Autor(es): dc.creatorRittner, Roberto-
Autor(es): dc.creatorContreras, Rubén H.-
Autor(es): dc.creatorTormena, Cláudio F.-
Data de aceite: dc.date.accessioned2026-02-09T12:34:33Z-
Data de disponibilização: dc.date.available2026-02-09T12:34:33Z-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2011-12-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41159-
Fonte completa do material: dc.identifierhttps://onlinelibrary.wiley.com/doi/10.1002/mrc.2838-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1164051-
Descrição: dc.descriptionThe present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the 1hJFH spin–spin coupling transmission either for 4‐bromo‐2‐fluorophenol or 2‐fluorophenol. In fact, according to a quantum theory of atoms in molecules analysis, no bond critical point is found between O‐H and F moieties. The nature of the transmission mechanism of the Fermi contact term of the 1hJFH spin–spin coupling is studied by analyzing canonical molecular orbitals (see J. Phys. Chem. A 2010, 114, 1044), and it is observed that virtual orbitals play only a quite minor role in its transmission. This is typical of a Fermi contact term transmitted mainly through exchange interactions owing to the overlap of proximate electronic clouds; therefore, it is suggested to identify them as nTSJFH coupling where n stands for the number of formal bonds separating the coupling nuclei. In the cases studied in this work is n = 4. Results presented in this work could provide an interesting rationalization for different experimental signs known in the current literature for proximate JFH couplings.-
Idioma: dc.languageen-
Publicador: dc.publisherWiley-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceMagnetic Resonance in Chemistry (MRC)-
Palavras-chave: dc.subjectIntramolecular H‐bonding-
Palavras-chave: dc.subjectcoupling constant-
Palavras-chave: dc.subject2‐fluorophenol-
Palavras-chave: dc.subjectQTAIM-
Palavras-chave: dc.subjectFCCP‐CMO-
Título: dc.title1hJFH coupling in 2-fluorophenol revisited: is intramolecular hydrogen bond responsible for this long-range coupling?-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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