| AVS 64th International Symposium & Exhibition | |
| Actinides and Rare Earths Focus Topic | Tuesday Sessions |
| Session AC+MI+SA+SU-TuA |
| Session: | Actinide and Rare Earth Theory |
| Presenter: | Jochen Autschbach, University of Buffalo, SUNY |
| Correspondent: | Click to Email |
Actinide complexes exhibit fascinating magnetic properties and interesting chemical bonding. An on-going research project in our group is devoted to first-principles calculations of magnetic resonance parameters (NMR, EPR), magnetic susceptibilities, and other spectroscopic parameters of actinide complexes in relation to their chemical bonding, in particular regarding the involvement of the 5f shell in metal-ligand bonding. We will present results from recent computational studies of magnetic resonance parameters and the magnetic susceptibility of f-element complexes utilizing relativistic quantum chemical methods.
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