An electrostatic model for the determination of magnetic anisotropy in dysprosium complexes.

Understanding the anisotropic electronic structure of lanthanide complexes is important in areas as diverse as magnetic resonance imaging, luminescent cell labelling and quantum computing. Here we present an intuitive strategy based on a simple electrostatic method, capable of predicting the magnetic anisotropy of dysprosium(III) complexes, even in low symmetry. The strategy relies only on knowing the X-ray structure of the complex and the well-established observation that, in the absence of high symmetry, the ground state of dysprosium(III) is a doublet quantized along the anisotropy axis with an angular momentum quantum number mJ=±(15)/2. The magnetic anisotropy axis of 14 low-symmetry monometallic dysprosium(III) complexes computed via high-level ab initio calculations are very well reproduced by our electrostatic model. Furthermore, we show that the magnetic anisotropy is equally well predicted in a selection of low-symmetry polymetallic complexes.