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Abstract:

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.

Registro:

Documento: Artículo
Título:Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles
Autor:Contreras, R.H.; Ferraro, M.B.; de Kowalewski, D.G.; Díaz, L.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina
Departamento de Química, Facultad de Bioquímica y Farmacia, Universidad de Buenos Aires, Buenos Aires, Argentina
Año:1985
Volumen:23
Número:5
Página de inicio:296
Página de fin:300
DOI: http://dx.doi.org/10.1002/mrc.1260230504
Título revista:Magnetic Resonance in Chemistry
Título revista abreviado:Magn. Reson. Chem.
ISSN:07491581
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v23_n5_p296_Contreras

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Citas:

---------- APA ----------
Contreras, R.H., Ferraro, M.B., de Kowalewski, D.G. & Díaz, L. (1985) . Proton deshielding by spatial proximity: An experimental and theoretical study for ortho‐substituted anisoles. Magnetic Resonance in Chemistry, 23(5), 296-300.
http://dx.doi.org/10.1002/mrc.1260230504
---------- CHICAGO ----------
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" . Magnetic Resonance in Chemistry 23, no. 5 (1985) : 296-300.
http://dx.doi.org/10.1002/mrc.1260230504
---------- MLA ----------
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" . Magnetic Resonance in Chemistry, vol. 23, no. 5, 1985, pp. 296-300.
http://dx.doi.org/10.1002/mrc.1260230504
---------- VANCOUVER ----------
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. Magn. Reson. Chem. 1985;23(5):296-300.
http://dx.doi.org/10.1002/mrc.1260230504