The through‐space transmission of 77Se — 77Se coupling constants

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The IPPP‐INDO method is applied to study different interactions as well as transmission mechanisms of 77Se — 77Se coupling constants in cis‐ and trans‐1,2‐bis(methylseleno)ethene. Preferential conformations were determined using a modified version of the PCILO‐CNDO method. The preferential conformat...

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Autores principales: Contreras, R.H., Gavarini, H.O., Natiello, M.A.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01928651_v8_n3_p265_Contreras
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01928651_v8_n3_p265_Contreras
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spelling todo:paper_01928651_v8_n3_p265_Contreras2023-10-03T15:09:12Z The through‐space transmission of 77Se — 77Se coupling constants Contreras, R.H. Gavarini, H.O. Natiello, M.A. The IPPP‐INDO method is applied to study different interactions as well as transmission mechanisms of 77Se — 77Se coupling constants in cis‐ and trans‐1,2‐bis(methylseleno)ethene. Preferential conformations were determined using a modified version of the PCILO‐CNDO method. The preferential conformation of the cis compound is such that nonbonding electron pairs of both Se atoms overlap to some extent. In this conformation a large and positive through‐space transmission of the Fermi contact term of the 77Se — 77Se coupling takes place, which strongly depends on the Se — Se distances. The similarity between this coupling and others involving different nuclei is discussed. The total calculated coupling is in fair agreement with experimental values for similar compounds. The 77Se — 77Se coupling in the trans‐compound is largely dominated by the orbital interaction, which is mainly transmitted through the vinyl π‐electron system. Copyright © 1987 John Wiley & Sons, Inc. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Gavarini, H.O. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Natiello, M.A. 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_01928651_v8_n3_p265_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 IPPP‐INDO method is applied to study different interactions as well as transmission mechanisms of 77Se — 77Se coupling constants in cis‐ and trans‐1,2‐bis(methylseleno)ethene. Preferential conformations were determined using a modified version of the PCILO‐CNDO method. The preferential conformation of the cis compound is such that nonbonding electron pairs of both Se atoms overlap to some extent. In this conformation a large and positive through‐space transmission of the Fermi contact term of the 77Se — 77Se coupling takes place, which strongly depends on the Se — Se distances. The similarity between this coupling and others involving different nuclei is discussed. The total calculated coupling is in fair agreement with experimental values for similar compounds. The 77Se — 77Se coupling in the trans‐compound is largely dominated by the orbital interaction, which is mainly transmitted through the vinyl π‐electron system. Copyright © 1987 John Wiley & Sons, Inc.
format JOUR
author Contreras, R.H.
Gavarini, H.O.
Natiello, M.A.
spellingShingle Contreras, R.H.
Gavarini, H.O.
Natiello, M.A.
The through‐space transmission of 77Se — 77Se coupling constants
author_facet Contreras, R.H.
Gavarini, H.O.
Natiello, M.A.
author_sort Contreras, R.H.
title The through‐space transmission of 77Se — 77Se coupling constants
title_short The through‐space transmission of 77Se — 77Se coupling constants
title_full The through‐space transmission of 77Se — 77Se coupling constants
title_fullStr The through‐space transmission of 77Se — 77Se coupling constants
title_full_unstemmed The through‐space transmission of 77Se — 77Se coupling constants
title_sort through‐space transmission of 77se — 77se coupling constants
url http://hdl.handle.net/20.500.12110/paper_01928651_v8_n3_p265_Contreras
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AT contrerasrh throughspacetransmissionof77se77secouplingconstants
AT gavariniho throughspacetransmissionof77se77secouplingconstants
AT natielloma throughspacetransmissionof77se77secouplingconstants
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