Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
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: | , |
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| Publicado: |
1990
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p187_Ferraro http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p187_Ferraro |
| Aporte de: |
| Sumario: | 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. |
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