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Abstract:

The inner projections of the polarization propagator (IPPP) technique together with the decomposition into contributions from localized orbitals within the polarization propagator approach (CLOPPA) are applied to study different features of the spin-spin coupling constants between atoms bearing lone pairs which overlap to a considerable extent. Model compounds are chosen to study 4J(FN), 2J(FN), 2J(PP) and 2J(SeSe) couplings. Calculations are performed at the INDO level. Total calculated couplings are in reasonable agreement with experimental values. Through space transmitted components as well as total couplings are analyzed yielding insight into factors affecting both the polarization propagator and the perturbations. It is found that only the F and Se lone pairs with the largest s character make significant contributions to the through space transmission of the Fermi contact interaction. © 1993.

Registro:

Documento: Artículo
Título:Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
Autor:Giribet, C.G.; de Azúa, M.C.R.; Contreras, R.H.; de Bonczok, R.L.; Aucar, G.A.; Gómez, S.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales y Agrimensura, UNNE, 3400 Corrientes, Argentina
Año:1993
Volumen:300
Número:C
Página de inicio:467
Página de fin:477
DOI: http://dx.doi.org/10.1016/0022-2860(93)87040-G
Título revista:Journal of Molecular Structure
Título revista abreviado:J. Mol. Struct.
ISSN:00222860
CODEN:JMOSB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v300_nC_p467_Giribet

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Citas:

---------- APA ----------
Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., de Bonczok, R.L., Aucar, G.A. & Gómez, S. (1993) . Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs. Journal of Molecular Structure, 300(C), 467-477.
http://dx.doi.org/10.1016/0022-2860(93)87040-G
---------- CHICAGO ----------
Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., de Bonczok, R.L., Aucar, G.A., Gómez, S. "Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs" . Journal of Molecular Structure 300, no. C (1993) : 467-477.
http://dx.doi.org/10.1016/0022-2860(93)87040-G
---------- MLA ----------
Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., de Bonczok, R.L., Aucar, G.A., Gómez, S. "Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs" . Journal of Molecular Structure, vol. 300, no. C, 1993, pp. 467-477.
http://dx.doi.org/10.1016/0022-2860(93)87040-G
---------- VANCOUVER ----------
Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., de Bonczok, R.L., Aucar, G.A., Gómez, S. Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs. J. Mol. Struct. 1993;300(C):467-477.
http://dx.doi.org/10.1016/0022-2860(93)87040-G