Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways

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The multipath additivity of couplings involving the bridgehead carbon atoms in 1-X-bicycloalkanes (X = CH3, CH2OH, CO2H, F) was analysed using the IPPP method. Couplings are decomposed into a through-space component and different through-bond components transmitted by the pathways that join the coup...

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Autores principales:	Aucar, G.A., De Azúa, M.C.R., Giribet, C.G., Contreras, R.H.
Formato:	JOUR
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01661280_v205_nC_p79_Aucar
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_01661280_v205_nC_p79_Aucar
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spelling	todo:paper_01661280_v205_nC_p79_Aucar2023-10-03T15:03:13Z Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways Aucar, G.A. De Azúa, M.C.R. Giribet, C.G. Contreras, R.H. The multipath additivity of couplings involving the bridgehead carbon atoms in 1-X-bicycloalkanes (X = CH3, CH2OH, CO2H, F) was analysed using the IPPP method. Couplings are decomposed into a through-space component and different through-bond components transmitted by the pathways that join the coupled nuclei. The sum of these components is compared with the total calculated J coupling. The J(C2-C(X)), J(C1-C2) and J(C1-H2) couplings are discussed, where the notation X-Cl · C2-H2 is used to define the bridgehead carbon atoms. Good additivity is found for J(C2-C(X)), but this is not the case for J(C1-C2). The IPPP results for a given C-C pathway are in qualitative agreement with the empirical additivity rules proposed by Klessinger et al. for these couplings. Good multipath additivity was also found for J(C1-H2). © 1990. Fil:Aucar, G.A. 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:Contreras, R.H. 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_v205_nC_p79_Aucar
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 multipath additivity of couplings involving the bridgehead carbon atoms in 1-X-bicycloalkanes (X = CH3, CH2OH, CO2H, F) was analysed using the IPPP method. Couplings are decomposed into a through-space component and different through-bond components transmitted by the pathways that join the coupled nuclei. The sum of these components is compared with the total calculated J coupling. The J(C2-C(X)), J(C1-C2) and J(C1-H2) couplings are discussed, where the notation X-Cl · C2-H2 is used to define the bridgehead carbon atoms. Good additivity is found for J(C2-C(X)), but this is not the case for J(C1-C2). The IPPP results for a given C-C pathway are in qualitative agreement with the empirical additivity rules proposed by Klessinger et al. for these couplings. Good multipath additivity was also found for J(C1-H2). © 1990.
format	JOUR
author	Aucar, G.A. De Azúa, M.C.R. Giribet, C.G. Contreras, R.H.
spellingShingle	Aucar, G.A. De Azúa, M.C.R. Giribet, C.G. Contreras, R.H. Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
author_facet	Aucar, G.A. De Azúa, M.C.R. Giribet, C.G. Contreras, R.H.
author_sort	Aucar, G.A.
title	Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
title_short	Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
title_full	Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
title_fullStr	Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
title_full_unstemmed	Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
title_sort	analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. part ii. additivity of coupling pathways
url	http://hdl.handle.net/20.500.12110/paper_01661280_v205_nC_p79_Aucar
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Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways

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