Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles

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Inter‐proton long‐range and ring couplings were measured in o‐anisaldehyde and in seven disubstituted anisoles. In order to investigate the transmission mechanisms of long‐range couplings with the methoxy group, partially restricted molecular orbital (PRMO) calculations were carried out within the F...

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Autores principales: de Kowalewski, D.G., Contreras, R.H., Engelmann, A.R., Facelli, J.C., Durán, J.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00304921_v17_n3_p199_deKowalewski
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00304921_v17_n3_p199_deKowalewski
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spelling todo:paper_00304921_v17_n3_p199_deKowalewski2023-10-03T14:40:36Z Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles de Kowalewski, D.G. Contreras, R.H. Engelmann, A.R. Facelli, J.C. Durán, J.C. Inter‐proton long‐range and ring couplings were measured in o‐anisaldehyde and in seven disubstituted anisoles. In order to investigate the transmission mechanisms of long‐range couplings with the methoxy group, partially restricted molecular orbital (PRMO) calculations were carried out within the FPT‐INDO method on o‐anisaldehyde. σ‐ and π‐electron, and through‐space transmitted components were separated. For the energetically favoured trans‐OMe conformation a through‐space component was found for the couplings of the methyl protons with the ortho‐proton, and it was found that its sign, as well as its magnitude, depends on their relative positions. If free rotation, however, is assumed for the methyl group, the averaged value for this coupling constant is negative. Copyright © 1981 Heyden & Son Ltd. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Engelmann, A.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Durán, J.C. 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_v17_n3_p199_deKowalewski
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Inter‐proton long‐range and ring couplings were measured in o‐anisaldehyde and in seven disubstituted anisoles. In order to investigate the transmission mechanisms of long‐range couplings with the methoxy group, partially restricted molecular orbital (PRMO) calculations were carried out within the FPT‐INDO method on o‐anisaldehyde. σ‐ and π‐electron, and through‐space transmitted components were separated. For the energetically favoured trans‐OMe conformation a through‐space component was found for the couplings of the methyl protons with the ortho‐proton, and it was found that its sign, as well as its magnitude, depends on their relative positions. If free rotation, however, is assumed for the methyl group, the averaged value for this coupling constant is negative. Copyright © 1981 Heyden & Son Ltd.
format JOUR
author de Kowalewski, D.G.
Contreras, R.H.
Engelmann, A.R.
Facelli, J.C.
Durán, J.C.
spellingShingle de Kowalewski, D.G.
Contreras, R.H.
Engelmann, A.R.
Facelli, J.C.
Durán, J.C.
Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles
author_facet de Kowalewski, D.G.
Contreras, R.H.
Engelmann, A.R.
Facelli, J.C.
Durán, J.C.
author_sort de Kowalewski, D.G.
title Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles
title_short Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles
title_full Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles
title_fullStr Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles
title_full_unstemmed Transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles
title_sort transmission mechanisms of inter‐proton long‐range couplings in substituted anisoles
url http://hdl.handle.net/20.500.12110/paper_00304921_v17_n3_p199_deKowalewski
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AT contrerasrh transmissionmechanismsofinterprotonlongrangecouplingsinsubstitutedanisoles
AT engelmannar transmissionmechanismsofinterprotonlongrangecouplingsinsubstitutedanisoles
AT facellijc transmissionmechanismsofinterprotonlongrangecouplingsinsubstitutedanisoles
AT duranjc transmissionmechanismsofinterprotonlongrangecouplingsinsubstitutedanisoles
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