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Abstract:

The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative contributions involving the interaction of the σ lone pair of the acceptor nucleus with vacant molecular orbitals localized in the F-H⋯F moiety and with other molecular orbitals localized in the donor molecule. The origin of the sign of each contribution is fully determined by analyzing the response of the electronic system to the magnetic perturbation at the acceptor F nucleus. 2hJ(F,F) coupling in the FH⋯F -, which is positive for all F-F distances, is also analyzed in order to look for the differences with the former case. © 2006 American Chemical Society.

Registro:

Documento: Artículo
Título:The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
Autor:Giribet, C.G.; Ruiz De Azúa, M.C.
Filiación:Department of Physics, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina
Palabras clave:Magnetic couplings; Magnetic properties; Molecular dynamics; Molecular structure; Perturbation techniques; Electronic systems; Intermolecular couplings; Magnetic perturbation; Molecular orbitals; Dimers
Año:2006
Volumen:110
Número:40
Página de inicio:11575
Página de fin:11583
DOI: http://dx.doi.org/10.1021/jp060095c
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v110_n40_p11575_Giribet

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Citas:

---------- APA ----------
Giribet, C.G. & Ruiz De Azúa, M.C. (2006) . The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence. Journal of Physical Chemistry A, 110(40), 11575-11583.
http://dx.doi.org/10.1021/jp060095c
---------- CHICAGO ----------
Giribet, C.G., Ruiz De Azúa, M.C. "The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence" . Journal of Physical Chemistry A 110, no. 40 (2006) : 11575-11583.
http://dx.doi.org/10.1021/jp060095c
---------- MLA ----------
Giribet, C.G., Ruiz De Azúa, M.C. "The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence" . Journal of Physical Chemistry A, vol. 110, no. 40, 2006, pp. 11575-11583.
http://dx.doi.org/10.1021/jp060095c
---------- VANCOUVER ----------
Giribet, C.G., Ruiz De Azúa, M.C. The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence. J Phys Chem A. 2006;110(40):11575-11583.
http://dx.doi.org/10.1021/jp060095c