Artículo
1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
Cormanich, Rodrigo A.; Moreira, Marilua A.; Freitas, Matheus P.; Ramalho, Teodorico C.; Anconi, Cléber P. A.; Rittner, Roberto; Contreras, Ruben Horacio
; Tormena, Cláudio F.
Fecha de publicación:
11/2011
Editorial:
John Wiley & Sons Ltd
Revista:
Magnetic Resonance in Chemistry
ISSN:
0749-1581
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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 1hJ FH 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. © 2011 John Wiley & Sons, Ltd.
Palabras clave:
2-Fluorophenol
,
Coupling Constant
,
Fccp-Cmo
,
Intramolecular H-Bonding
,
Qtaim
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Cormanich, Rodrigo A.; Moreira, Marilua A.; Freitas, Matheus P.; Ramalho, Teodorico C.; Anconi, Cléber P. A.; et al.; 1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 49; 12; 11-2011; 763-767
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