Ferro- vs. antiferromagnetic exchange between two Ni(ii) ions in a series of Schiff base heterometallic complexes: what makes the difference?

Abstract

Thanks to HFEPR, exchange and dipole–dipole contributions to ZFS characterizing the excited states of the dimers and binuclear cation were determined. The trends of J and D were predicted using the DFT “broken symmetry” and ab initio CASSCF methods.