Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis

The magnetic properties of mononuclear Yb-III complexes have been explored by using multi-configurational CASPT2/RASSI calculations. Such complexes, in particular the case of [Yb(trensal)] complex, have been proposed as molecular qubits due to their spin dynamics properties. We have verified the accuracy of the theoretical approach to study such systems by comparing with experimental magnetic data. In order to have a wide overview of the magnetic properties of mononuclear Yb-III complexes, we have considered simple charged and neutral models, [Yb(H2O)(n)](3+) and [Yb(OH)(3)(H2O)(n-3)], for many coordination modes. Thus, the results for more than 100 models allow extraction of some conclusions about the best ligand distributions in the coordination sphere to tailor the magnetic properties. Some low coordination, between 3 and 5, complexes that have no experimental magnetic data have been studied computationally to check if they can present high magnetic anisotropy.

Automated summary

The magnetic properties of mononuclear Yb-III complexes were examined through theoretical calculations and verified against experimental data. Different ligand distributions were found to impact the magnetic properties of these complexes.