DFT Modelling of the Magnetic Coupling in a Di‐ and in a Trinuclear Robson‐Type Complexes of CuII

DFT/B3LYP calculations are able to reproduce the magnetic behaviour of dinuclear complexes of Cu^II within the framework of the Heisenberg Hamiltonian. The trinuclear complexes recently characterized by Glaser et al from trinucleating Robson‐type ligands provide an opportunity to extend the application of the broken symmetry formalism to a nonsymmetric Cu^IICu^IICu^II framework. At variance with the tentative fit deduced from experiment, the calculations suggest that the coupling along the three magnetic centers could be weak.