Artículo

CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds

Giribet, Claudia GloriaIcon ; Ruiz de Azua, Martín CésarIcon
Fecha de publicación: 12/2005
Editorial: American Chemical Society
Revista: Journal of Physical Chemistry A
ISSN: 1089-5639
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant molecular orbitals localized in the D-H⋯A moiety, regardless of the donor and acceptor nuclei. The problem of the larger absolute value of 2hJ(A,D) compared to 1hJ(A,H) is also addressed. © 2005 American Chemical Society.
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
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URI: http://hdl.handle.net/11336/61082
DOI: http://dx.doi.org/10.1021/jp053492g
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Giribet, Claudia Gloria; Ruiz de Azua, Martín César; CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds; American Chemical Society; Journal of Physical Chemistry A; 109; 51; 12-2005; 11980-11988
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