Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/41159
metadata.artigo.dc.title: 1hJFH coupling in 2-fluorophenol revisited: is intramolecular hydrogen bond responsible for this long-range coupling?
metadata.artigo.dc.creator: Cormanich, Rodrigo A.
Moreira, Marilua A.
Freitas, Matheus P.
Ramalho, Teodorico C.
Anconi, Cléber P. A.
Rittner, Roberto
Contreras, Rubén H.
Tormena, Cláudio F.
metadata.artigo.dc.subject: Intramolecular H‐bonding
coupling constant
2‐fluorophenol
QTAIM
FCCP‐CMO
metadata.artigo.dc.publisher: Wiley
metadata.artigo.dc.date.issued: Dec-2011
metadata.artigo.dc.identifier.citation: CORMANICH, R. A. et al. 1hJFH coupling in 2-fluorophenol revisited: is intramolecular hydrogen bond responsible for this long-range coupling? Magnetic Resonance in Chemistry, [S.l.], v. 49, n. 12, p. 763-767, Dec. 2011. DOI: 10.1002/mrc.2838.
metadata.artigo.dc.description.abstract: The 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.
metadata.artigo.dc.identifier.uri: https://onlinelibrary.wiley.com/doi/10.1002/mrc.2838
http://repositorio.ufla.br/jspui/handle/1/41159
metadata.artigo.dc.language: en_US
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