Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles

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A quantitative estimation of the proton deshielding effect produced by a sterically crowded environment was obtained experimentally, based on departures from the chemical shift additivity rule of protons ortho to OCH3 and NO2 groups in benzene derivatives, where a conformational change from these si...

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Autores principales: Contreras, R.H., Ferraro, M.B., de Kowalewski, D.G., Díaz, L.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_07491581_v23_n5_p296_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_07491581_v23_n5_p296_Contreras2023-10-03T15:39:14Z Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles Contreras, R.H. Ferraro, M.B. de Kowalewski, D.G. Díaz, L. A quantitative estimation of the proton deshielding effect produced by a sterically crowded environment was obtained experimentally, based on departures from the chemical shift additivity rule of protons ortho to OCH3 and NO2 groups in benzene derivatives, where a conformational change from these side‐chain groups is expected. The influences of these conformational changes were also analysed from a theoretical point of view. Calculations of the magnetic shielding tensor were carried out at the INDO approximation with gauge invariant atomic orbitals, together with the uncoupled Hartree‐Fock approach. Theoretical results for these proton deshielding effects are in very good agreement with those determined experimentally. Copyright © 1985 John Wiley & Sons, Ltd. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. 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_07491581_v23_n5_p296_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 A quantitative estimation of the proton deshielding effect produced by a sterically crowded environment was obtained experimentally, based on departures from the chemical shift additivity rule of protons ortho to OCH3 and NO2 groups in benzene derivatives, where a conformational change from these side‐chain groups is expected. The influences of these conformational changes were also analysed from a theoretical point of view. Calculations of the magnetic shielding tensor were carried out at the INDO approximation with gauge invariant atomic orbitals, together with the uncoupled Hartree‐Fock approach. Theoretical results for these proton deshielding effects are in very good agreement with those determined experimentally. Copyright © 1985 John Wiley & Sons, Ltd.
format JOUR
author Contreras, R.H.
Ferraro, M.B.
de Kowalewski, D.G.
Díaz, L.
spellingShingle Contreras, R.H.
Ferraro, M.B.
de Kowalewski, D.G.
Díaz, L.
Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
author_facet Contreras, R.H.
Ferraro, M.B.
de Kowalewski, D.G.
Díaz, L.
author_sort Contreras, R.H.
title Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
title_short Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
title_full Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
title_fullStr Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
title_full_unstemmed Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
title_sort proton deshielding by spatial proximity: an experimental and theoretical study for ortho‐substituted anisoles
url http://hdl.handle.net/20.500.12110/paper_07491581_v23_n5_p296_Contreras
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AT ferraromb protondeshieldingbyspatialproximityanexperimentalandtheoreticalstudyfororthosubstitutedanisoles
AT dekowalewskidg protondeshieldingbyspatialproximityanexperimentalandtheoreticalstudyfororthosubstitutedanisoles
AT diazl protondeshieldingbyspatialproximityanexperimentalandtheoreticalstudyfororthosubstitutedanisoles
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