The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants

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Partially restricted molecular orbital calculations are carried out within the SCPT-INDO method in order to separate σ and π-transmitted components of the Fermi contact, spin-dipolar, and orbital terms of CC coupling constants in several unsaturated hydrocarbons. Very well-defined trends are found f...

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Autores principales: Engelmann, A.R., Scuseria, G.E., Contreras, R.H.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00222364_v50_n1_p21_Engelmann
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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_00222364_v50_n1_p21_Engelmann2023-10-03T14:28:45Z The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants Engelmann, A.R. Scuseria, G.E. Contreras, R.H. Partially restricted molecular orbital calculations are carried out within the SCPT-INDO method in order to separate σ and π-transmitted components of the Fermi contact, spin-dipolar, and orbital terms of CC coupling constants in several unsaturated hydrocarbons. Very well-defined trends are found for both components of all three interactions. In particular, those found for the π component of the Fermi contact interaction, are in good agreement with those determined empirically, at least in a qualitative sense. The possibility that the SCPT-INDO method can cope better with π-transmitted rather than σ-transmitted components is discussed. Substituent effects for one-bond CC couplings in monosubstituted benzenes are discussed. © 1982. Fil:Engelmann, A.R. 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. 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_00222364_v50_n1_p21_Engelmann
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Partially restricted molecular orbital calculations are carried out within the SCPT-INDO method in order to separate σ and π-transmitted components of the Fermi contact, spin-dipolar, and orbital terms of CC coupling constants in several unsaturated hydrocarbons. Very well-defined trends are found for both components of all three interactions. In particular, those found for the π component of the Fermi contact interaction, are in good agreement with those determined empirically, at least in a qualitative sense. The possibility that the SCPT-INDO method can cope better with π-transmitted rather than σ-transmitted components is discussed. Substituent effects for one-bond CC couplings in monosubstituted benzenes are discussed. © 1982.
format JOUR
author Engelmann, A.R.
Scuseria, G.E.
Contreras, R.H.
spellingShingle Engelmann, A.R.
Scuseria, G.E.
Contreras, R.H.
The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
author_facet Engelmann, A.R.
Scuseria, G.E.
Contreras, R.H.
author_sort Engelmann, A.R.
title The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
title_short The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
title_full The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
title_fullStr The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
title_full_unstemmed The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
title_sort use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. ii. the σ and π contributions to the fermi contact, orbital, and spin-dipolar terms of scpt-indo cc coupling constants
url http://hdl.handle.net/20.500.12110/paper_00222364_v50_n1_p21_Engelmann
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