Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants

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The quantum-chemical analysis of factors defining the stereospecific behaviour of nuclear spin-spin coupling constants is shown to be an important aid in obtaining experimental information on molecular structures from high-resolution NMR spectroscopy. The analyses presented in this paper are based o...

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Autores principales: Contreras, R.H., Giribet, C.G., De Azúa, M.C.R., Cavasotto, C.N., Aucar, G.A., Krivdin, L.B.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p175_Contreras
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01661280_v210_nC_p175_Contreras
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spelling todo:paper_01661280_v210_nC_p175_Contreras2023-10-03T15:03:14Z Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants Contreras, R.H. Giribet, C.G. De Azúa, M.C.R. Cavasotto, C.N. Aucar, G.A. Krivdin, L.B. The quantum-chemical analysis of factors defining the stereospecific behaviour of nuclear spin-spin coupling constants is shown to be an important aid in obtaining experimental information on molecular structures from high-resolution NMR spectroscopy. The analyses presented in this paper are based on the contributions from localized molecular orbitais within the polarization propagator approach (CLOPPA) method and examples are given where factors defining heteroatom lone-pair orientational effects on spin-spin coupling constants are discussed. © 1990. 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:Cavasotto, C.N. 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_v210_nC_p175_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 quantum-chemical analysis of factors defining the stereospecific behaviour of nuclear spin-spin coupling constants is shown to be an important aid in obtaining experimental information on molecular structures from high-resolution NMR spectroscopy. The analyses presented in this paper are based on the contributions from localized molecular orbitais within the polarization propagator approach (CLOPPA) method and examples are given where factors defining heteroatom lone-pair orientational effects on spin-spin coupling constants are discussed. © 1990.
format JOUR
author Contreras, R.H.
Giribet, C.G.
De Azúa, M.C.R.
Cavasotto, C.N.
Aucar, G.A.
Krivdin, L.B.
spellingShingle Contreras, R.H.
Giribet, C.G.
De Azúa, M.C.R.
Cavasotto, C.N.
Aucar, G.A.
Krivdin, L.B.
Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
author_facet Contreras, R.H.
Giribet, C.G.
De Azúa, M.C.R.
Cavasotto, C.N.
Aucar, G.A.
Krivdin, L.B.
author_sort Contreras, R.H.
title Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
title_short Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
title_full Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
title_fullStr Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
title_full_unstemmed Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
title_sort quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
url http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p175_Contreras
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AT deazuamcr quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
AT cavasottocn quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
AT aucarga quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
AT krivdinlb quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
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