Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant

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The contribution to the magnetic shielding constant of the magnetic anisotropy effect of a substituent group was evaluated using the inner projections of the polarization propagator (IPPP) technique and plotted in a chosen region to show the dependence of that effect on the relative position between...

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Autores principales: Ferraro, M.B., Contreras, R.H.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p187_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_01661280_v210_nC_p187_Ferraro2023-10-03T15:03:14Z Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant Ferraro, M.B. Contreras, R.H. The contribution to the magnetic shielding constant of the magnetic anisotropy effect of a substituent group was evaluated using the inner projections of the polarization propagator (IPPP) technique and plotted in a chosen region to show the dependence of that effect on the relative position between the functional group and the nucleus whose magnetic shielding constant is under study. Calculations were carried out within the coupled Hartree-Fock INDO gauge invariant atomic orbitals (CHF-INDO-GIAO) approach. © 1990. 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_01661280_v210_nC_p187_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 The contribution to the magnetic shielding constant of the magnetic anisotropy effect of a substituent group was evaluated using the inner projections of the polarization propagator (IPPP) technique and plotted in a chosen region to show the dependence of that effect on the relative position between the functional group and the nucleus whose magnetic shielding constant is under study. Calculations were carried out within the coupled Hartree-Fock INDO gauge invariant atomic orbitals (CHF-INDO-GIAO) approach. © 1990.
format JOUR
author Ferraro, M.B.
Contreras, R.H.
spellingShingle Ferraro, M.B.
Contreras, R.H.
Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
author_facet Ferraro, M.B.
Contreras, R.H.
author_sort Ferraro, M.B.
title Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
title_short Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
title_full Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
title_fullStr Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
title_full_unstemmed Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
title_sort molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
url http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p187_Ferraro
work_keys_str_mv AT ferraromb molecularorbitaltheorydiagramaticrepresentationofthecontributionofthemagneticanisotropyeffectonthemagneticshieldingconstant
AT contrerasrh molecularorbitaltheorydiagramaticrepresentationofthecontributionofthemagneticanisotropyeffectonthemagneticshieldingconstant
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