Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs

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...

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Autores principales: Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., de Bonczok, R.L., Aucar, G.A., Gómez, S.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00222860_v300_nC_p467_Giribet
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00222860_v300_nC_p467_Giribet2023-10-03T14:30:38Z Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs Giribet, C.G. de Azúa, M.C.R. Contreras, R.H. de Bonczok, R.L. Aucar, G.A. Gómez, S. 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. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00222860_v300_nC_p467_Giribet
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Giribet, C.G.
de Azúa, M.C.R.
Contreras, R.H.
de Bonczok, R.L.
Aucar, G.A.
Gómez, S.
spellingShingle 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
author_facet Giribet, C.G.
de Azúa, M.C.R.
Contreras, R.H.
de Bonczok, R.L.
Aucar, G.A.
Gómez, S.
author_sort Giribet, C.G.
title Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
title_short Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
title_full Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
title_fullStr Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
title_full_unstemmed Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
title_sort polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
url http://hdl.handle.net/20.500.12110/paper_00222860_v300_nC_p467_Giribet
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