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, Rubén Horacio, Ferraro, Marta Beatriz
Publicado: 1985
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v23_n5_p296_Contreras
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
id paper:paper_07491581_v23_n5_p296_Contreras
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spelling paper:paper_07491581_v23_n5_p296_Contreras2023-06-08T15:45:24Z Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles Contreras, Rubén Horacio Ferraro, Marta Beatriz 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. 1985 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v23_n5_p296_Contreras 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.
author Contreras, Rubén Horacio
Ferraro, Marta Beatriz
spellingShingle Contreras, Rubén Horacio
Ferraro, Marta Beatriz
Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
author_facet Contreras, Rubén Horacio
Ferraro, Marta Beatriz
author_sort Contreras, Rubén Horacio
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
publishDate 1985
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v23_n5_p296_Contreras
http://hdl.handle.net/20.500.12110/paper_07491581_v23_n5_p296_Contreras
work_keys_str_mv AT contrerasrubenhoracio protondeshieldingbyspatialproximityanexperimentalandtheoreticalstudyfororthosubstitutedanisoles
AT ferraromartabeatriz protondeshieldingbyspatialproximityanexperimentalandtheoreticalstudyfororthosubstitutedanisoles
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