Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants

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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...

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Autores principales: Contreras, R.H., de Azúa, M.C.R., Giribet, C.G., Aucar, G.A., de Bonczok, R.L.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v284_n3_p249_Contreras
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01661280_v284_n3_p249_Contreras
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spelling todo:paper_01661280_v284_n3_p249_Contreras2023-10-03T15:03:20Z Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants Contreras, R.H. de Azúa, M.C.R. Giribet, C.G. Aucar, G.A. de Bonczok, R.L. 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. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. 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_01661280_v284_n3_p249_Contreras
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 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.
format JOUR
author Contreras, R.H.
de Azúa, M.C.R.
Giribet, C.G.
Aucar, G.A.
de Bonczok, R.L.
spellingShingle 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
author_facet Contreras, R.H.
de Azúa, M.C.R.
Giribet, C.G.
Aucar, G.A.
de Bonczok, R.L.
author_sort Contreras, R.H.
title Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants
title_short Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants
title_full Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants
title_fullStr Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants
title_full_unstemmed Viewpoint 8 - polarization propagator analysis of spin-spin coupling constants
title_sort viewpoint 8 - polarization propagator analysis of spin-spin coupling constants
url http://hdl.handle.net/20.500.12110/paper_01661280_v284_n3_p249_Contreras
work_keys_str_mv AT contrerasrh viewpoint8polarizationpropagatoranalysisofspinspincouplingconstants
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AT aucarga viewpoint8polarizationpropagatoranalysisofspinspincouplingconstants
AT debonczokrl viewpoint8polarizationpropagatoranalysisofspinspincouplingconstants
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