A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts

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Proton magnetic shielding constants are divided into different contributions using the IPPP technique (inner projections of the polarization propagator). Total magnetic shielding constants are calculated within the CHF-INDO-GIAO approach (coupled-Hartree-Fock-INDO-gauge-invariant atomic orbitals). I...

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Autores principales: Ferraro, M.B., De Kowalewski, D.G., Contreras, R.H., Ortiz, F.S.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_03010104_v118_n3_p325_Ferraro
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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_03010104_v118_n3_p325_Ferraro2023-10-03T15:18:11Z A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts Ferraro, M.B. De Kowalewski, D.G. Contreras, R.H. Ortiz, F.S. Proton magnetic shielding constants are divided into different contributions using the IPPP technique (inner projections of the polarization propagator). Total magnetic shielding constants are calculated within the CHF-INDO-GIAO approach (coupled-Hartree-Fock-INDO-gauge-invariant atomic orbitals). In order to compare the electric field and magnetic anisotropy effects of neighbouring groups, two model compounds were chosen, namely, ethyl cyanoformate, I, and ethylformate, II, which show to frozen and unequally populated rotamers each at room temperature. Their proton spectra were measured and the difference in shielding of methylene protons in each pair of rotamers was theoretically analysed with the abovementioned technique. The experimental difference in chemical shifts is quantitatively reproduced with the present analysis. © 1987. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. 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_03010104_v118_n3_p325_Ferraro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Proton magnetic shielding constants are divided into different contributions using the IPPP technique (inner projections of the polarization propagator). Total magnetic shielding constants are calculated within the CHF-INDO-GIAO approach (coupled-Hartree-Fock-INDO-gauge-invariant atomic orbitals). In order to compare the electric field and magnetic anisotropy effects of neighbouring groups, two model compounds were chosen, namely, ethyl cyanoformate, I, and ethylformate, II, which show to frozen and unequally populated rotamers each at room temperature. Their proton spectra were measured and the difference in shielding of methylene protons in each pair of rotamers was theoretically analysed with the abovementioned technique. The experimental difference in chemical shifts is quantitatively reproduced with the present analysis. © 1987.
format JOUR
author Ferraro, M.B.
De Kowalewski, D.G.
Contreras, R.H.
Ortiz, F.S.
spellingShingle Ferraro, M.B.
De Kowalewski, D.G.
Contreras, R.H.
Ortiz, F.S.
A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
author_facet Ferraro, M.B.
De Kowalewski, D.G.
Contreras, R.H.
Ortiz, F.S.
author_sort Ferraro, M.B.
title A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
title_short A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
title_full A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
title_fullStr A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
title_full_unstemmed A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
title_sort theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
url http://hdl.handle.net/20.500.12110/paper_03010104_v118_n3_p325_Ferraro
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