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| Titel: |
The g-factors of planar and non-planar hydrocarbon radicals π-σ delocalization |
| Auteur: |
Biehl, R. Plato, M. Mobius, K. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 35 (1978) nr. 4 pagina's 985-996 |
| Jaar: |
1978-04 |
| Inhoud: |
Absolute g-tensor calculations for planar hydrocarbon and for non-planar phenyl substituted hydrocarbon radicals are reported. The relevant interactions determining g are discussed. Calculations are performed on the basis of a second-order perturbation expansion. The electronic wavefunctions are obtained from a simplified version of Hoffmann's extended Huckel model (SEH), where all valence electrons are taken into account explicitly. For planar systems the observed linear dependence of g on the energy of the half filled π orbital is well reproduced. A qualitative analysis of this dependence, making restrictive assumptions about the σ electrons, was given earlier by Stone. The calculations for non-planar model systems reproduce the g-factor anomalies which are observed for highly twisted phenyl substituted hydrocarbon radicals. The results show the necessity of direct π-σ mixing and are consistent with recent investigations of the proton hyperfine couplings in such systems. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 17 van 20 gevonden artikelen
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