Artículo

Contreras, R.H.; de Azúa, M.C.R.; Giribet, C.G.; Aucar, G.A.; de Bonczok, R.L. "Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants" (1993) Journal of Molecular Structure: THEOCHEM. 284(3):249-269
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Abstract:

The analysis of electronic mechanisms that define indirect NMR spin-spin coupling constants can be efficiently carried out by combining the polarization propagator formalism with the use of localized molecular orbitals. This approach is applied to study several trends of one-bond couplings along the Periodic Table when one of the coupled nuclei bears a lone pair. This analysis is preceded by a revision of the fundamentals of the method in which its approximations, shortcomings and capabilities are commented on. A brief overview of results already published in the literature is also given. The relationship between the classical approach of Pople and Santry and the polarization propagator calculation of the Fermi contact term is discussed. © 1993.

Registro:

Documento: Artículo
Título:Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants
Autor:Contreras, R.H.; de Azúa, M.C.R.; Giribet, C.G.; Aucar, G.A.; de Bonczok, R.L.
Filiación:Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, UBA, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales y Agrimensura, UNNE, 3600 Corrientes, Argentina
Año:1993
Volumen:284
Número:3
Página de inicio:249
Página de fin:269
DOI: http://dx.doi.org/10.1016/0166-1280(93)87009-3
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v284_n3_p249_Contreras

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Citas:

---------- APA ----------
Contreras, R.H., de Azúa, M.C.R., Giribet, C.G., Aucar, G.A. & de Bonczok, R.L. (1993) . Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants. Journal of Molecular Structure: THEOCHEM, 284(3), 249-269.
http://dx.doi.org/10.1016/0166-1280(93)87009-3
---------- CHICAGO ----------
Contreras, R.H., de Azúa, M.C.R., Giribet, C.G., Aucar, G.A., de Bonczok, R.L. "Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants" . Journal of Molecular Structure: THEOCHEM 284, no. 3 (1993) : 249-269.
http://dx.doi.org/10.1016/0166-1280(93)87009-3
---------- MLA ----------
Contreras, R.H., de Azúa, M.C.R., Giribet, C.G., Aucar, G.A., de Bonczok, R.L. "Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants" . Journal of Molecular Structure: THEOCHEM, vol. 284, no. 3, 1993, pp. 249-269.
http://dx.doi.org/10.1016/0166-1280(93)87009-3
---------- VANCOUVER ----------
Contreras, R.H., de Azúa, M.C.R., Giribet, C.G., Aucar, G.A., de Bonczok, R.L. Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants. J. Mol. Struct. THEOCHEM. 1993;284(3):249-269.
http://dx.doi.org/10.1016/0166-1280(93)87009-3