Lanthanide-radical magnetic coupling in [LnPc${}_2$]${}^0$: Competing exchange mechanisms captured via ab initio multi-reference calculations

Haibei Huang, Willem Van den Heuvel, Alessandro Soncini

We present a computational investigation of the intramolecular exchange coupling in [LnPc${}_2$]${}^0$ (Ln = Tb, Dy, Ho, and Er) between the Ln${}^{3+}$ 4f electrons and the spin-1/2 rad…