Theoretical additivity in multipath 13C, 1H coupling constants

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Different path contributions to the Fermi contact term of carbon‐hydrogen coupling constants in several bicycloalkanes were calculated using the ‘inner projections of the polarization propagator’ (IPPP) approach. The ground‐state wave functions were calculated at the INDO level of approximation. Thr...

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Autores principales: Contreras, R.H., Scuseria, G.E.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00304921_v22_n6_p411_Contreras
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00304921_v22_n6_p411_Contreras2023-10-03T14:40:37Z Theoretical additivity in multipath 13C, 1H coupling constants Contreras, R.H. Scuseria, G.E. Different path contributions to the Fermi contact term of carbon‐hydrogen coupling constants in several bicycloalkanes were calculated using the ‘inner projections of the polarization propagator’ (IPPP) approach. The ground‐state wave functions were calculated at the INDO level of approximation. Three and four‐bond contributions to the couplings, and the through‐space transmission via the rear lobes of the CX (X  H, F) bonds attached to the bridgehead carbon atoms, were calculated. The additivity of these contributions compared with the total INDO couplings is good. Similar paths in different molecules give dissimilar contributions to the couplings. Copyright © 1984 Wiley Heyden Ltd. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Scuseria, G.E. 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_00304921_v22_n6_p411_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 Different path contributions to the Fermi contact term of carbon‐hydrogen coupling constants in several bicycloalkanes were calculated using the ‘inner projections of the polarization propagator’ (IPPP) approach. The ground‐state wave functions were calculated at the INDO level of approximation. Three and four‐bond contributions to the couplings, and the through‐space transmission via the rear lobes of the CX (X  H, F) bonds attached to the bridgehead carbon atoms, were calculated. The additivity of these contributions compared with the total INDO couplings is good. Similar paths in different molecules give dissimilar contributions to the couplings. Copyright © 1984 Wiley Heyden Ltd.
format JOUR
author Contreras, R.H.
Scuseria, G.E.
spellingShingle Contreras, R.H.
Scuseria, G.E.
Theoretical additivity in multipath 13C, 1H coupling constants
author_facet Contreras, R.H.
Scuseria, G.E.
author_sort Contreras, R.H.
title Theoretical additivity in multipath 13C, 1H coupling constants
title_short Theoretical additivity in multipath 13C, 1H coupling constants
title_full Theoretical additivity in multipath 13C, 1H coupling constants
title_fullStr Theoretical additivity in multipath 13C, 1H coupling constants
title_full_unstemmed Theoretical additivity in multipath 13C, 1H coupling constants
title_sort theoretical additivity in multipath 13c, 1h coupling constants
url http://hdl.handle.net/20.500.12110/paper_00304921_v22_n6_p411_Contreras
work_keys_str_mv AT contrerasrh theoreticaladditivityinmultipath13c1hcouplingconstants
AT scuseriage theoreticaladditivityinmultipath13c1hcouplingconstants
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