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, Gustavo A., Giribet, Claudia Gloria, Contreras, Rubén Horacio
Publicado: 1990
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v205_nC_p79_Aucar
http://hdl.handle.net/20.500.12110/paper_01661280_v205_nC_p79_Aucar
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_01661280_v205_nC_p79_Aucar2023-06-08T15:15:09Z Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways Aucar, Gustavo A. Giribet, Claudia Gloria Contreras, Rubén Horacio 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. 1990 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v205_nC_p79_Aucar 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.
author Aucar, Gustavo A.
Giribet, Claudia Gloria
Contreras, Rubén Horacio
spellingShingle Aucar, Gustavo A.
Giribet, Claudia Gloria
Contreras, Rubén Horacio
Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
author_facet Aucar, Gustavo A.
Giribet, Claudia Gloria
Contreras, Rubén Horacio
author_sort Aucar, Gustavo 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
publishDate 1990
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v205_nC_p79_Aucar
http://hdl.handle.net/20.500.12110/paper_01661280_v205_nC_p79_Aucar
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