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

dc.creatorCormanich, RA
dc.creatorMoreira, MA
dc.creatorFreitas, MP
dc.creatorRamalho, TC
dc.creatorAnconi, CPA
dc.creatorRittner, R
dc.creatorContreras, RH
dc.creatorTormena, CF
dc.date2011
dc.dateDEC
dc.date2014-07-30T13:38:43Z
dc.date2015-11-26T16:27:18Z
dc.date2014-07-30T13:38:43Z
dc.date2015-11-26T16:27:18Z
dc.date.accessioned2018-03-28T23:08:14Z
dc.date.available2018-03-28T23:08:14Z
dc.identifierMagnetic Resonance In Chemistry. Wiley-blackwell, v. 49, n. 12, n. 763, n. 767, 2011.
dc.identifier0749-1581
dc.identifierWOS:000298098000001
dc.identifier10.1002/mrc.2838
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/52530
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/52530
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1269154
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionThe present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the 1hJFH spinspin 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 spinspin 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. Copyright (c) 2011 John Wiley & Sons, Ltd.
dc.description49
dc.description12
dc.description763
dc.description767
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionFundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCONICET [PIP 0369/10]
dc.descriptionUBATEC [X047]
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCONICET [PIP 0369/10]
dc.descriptionUBATEC [X047]
dc.languageen
dc.publisherWiley-blackwell
dc.publisherHoboken
dc.publisherEUA
dc.relationMagnetic Resonance In Chemistry
dc.relationMagn. Reson. Chem.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjectintramolecular H-bonding
dc.subjectcoupling constant
dc.subject2-fluorophenol
dc.subjectQTAIM
dc.subjectFCCP-CMO
dc.subjectPolarization Propagator
dc.subjectSupramolecular Chemistry
dc.subjectMolecular-orbitals
dc.subjectConstants
dc.subjectTransmission
dc.subjectParameters
dc.subjectComplexes
dc.title1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
dc.typeArtículos de revistas


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