Molecular Anisotropy Analysis of Single-Ion Magnets Using an Effective Electrostatic Model

Simple electrostatic models have been shown to successfully rationalize the magnetic properties of mononuclear single molecule magnets based on f-elements and even to predict the direction of the magnetic anisotropy axis in these nanomagnets. In this Article, we go a step forward by showing that these models, conveniently modified to account for the covalency effects, are able to predict not only the easy axis direction but also the three components of the magnetic anisotropy. Thus, by using a lone pair effective charge (LPEC) model we can fully reproduce the angular dependence of the magnetic susceptibility in single crystals of pentamethylcyclopentadienyl-Er-cyclooctatetraene single-ion magnet. Furthermore, the parametrization of the ligands obtained in this study has been extrapolated to successfully reproduce spectroscopic data of a set of mononuclear lanthanoid complexes based on the same kind of ligands, thus emphasizing the predictive character of this model.