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Abstract:

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.

Registro:

Documento: Artículo
Título: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
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:Complexation; Molecular dynamics; Molecular structure; CLOPPA-IPPP approach; Molecular orbitals; Spin-spin coupling constants; Hydrogen bonds; deuterium; hydrogen; algorithm; article; chemical model; chemistry; electron; hydrogen bond; nuclear magnetic resonance spectroscopy; Algorithms; Deuterium; Electrons; Hydrogen; Hydrogen Bonding; Magnetic Resonance Spectroscopy; Models, Chemical
Año:2005
Volumen:109
Número:51
Página de inicio:11980
Página de fin:11988
DOI: http://dx.doi.org/10.1021/jp053492g
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
CAS:deuterium, 7782-39-0; hydrogen, 12385-13-6, 1333-74-0; Deuterium, 7782-39-0; Hydrogen, 1333-74-0
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v109_n51_p11980_Giribet

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Citas:

---------- APA ----------
Giribet, C.G. & Ruiz De Azúa, M.C. (2005) . 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. Journal of Physical Chemistry A, 109(51), 11980-11988.
http://dx.doi.org/10.1021/jp053492g
---------- CHICAGO ----------
Giribet, C.G., Ruiz De Azúa, M.C. "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" . Journal of Physical Chemistry A 109, no. 51 (2005) : 11980-11988.
http://dx.doi.org/10.1021/jp053492g
---------- MLA ----------
Giribet, C.G., Ruiz De Azúa, M.C. "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" . Journal of Physical Chemistry A, vol. 109, no. 51, 2005, pp. 11980-11988.
http://dx.doi.org/10.1021/jp053492g
---------- VANCOUVER ----------
Giribet, C.G., Ruiz De Azúa, M.C. 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. J Phys Chem A. 2005;109(51):11980-11988.
http://dx.doi.org/10.1021/jp053492g