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

Mostrar todas las versiones(2)

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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Contreras, Rubén Horacio, Giribet, Claudia Gloria, Cavasotto, Claudio Norberto, Aucar, Gustavo A.
Publicado: 1990
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p175_Contreras
http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p175_Contreras
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_01661280_v210_nC_p175_Contreras
record_format dspace
spelling paper:paper_01661280_v210_nC_p175_Contreras2023-06-08T15:15:10Z Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants Contreras, Rubén Horacio Giribet, Claudia Gloria Cavasotto, Claudio Norberto Aucar, Gustavo A. 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. 1990 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p175_Contreras 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.
author Contreras, Rubén Horacio
Giribet, Claudia Gloria
Cavasotto, Claudio Norberto
Aucar, Gustavo A.
spellingShingle Contreras, Rubén Horacio
Giribet, Claudia Gloria
Cavasotto, Claudio Norberto
Aucar, Gustavo A.
Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants
author_facet Contreras, Rubén Horacio
Giribet, Claudia Gloria
Cavasotto, Claudio Norberto
Aucar, Gustavo A.
author_sort Contreras, Rubén Horacio
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
publishDate 1990
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p175_Contreras
http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p175_Contreras
work_keys_str_mv AT contrerasrubenhoracio quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
AT giribetclaudiagloria quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
AT cavasottoclaudionorberto quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
AT aucargustavoa quantumchemicalanalysisoftheorientationallonepaireffectonspinspincouplingconstants
_version_ 1768546719029526528

Ejemplares similares