Spin-Density Map of the Triplet Ground State of a Titanium(IV) Complex with Schiff-Base Diquinone Radical Ligands: An Investigation Using Polarized-Neutron Diffraction and Density-Functional Theory

Between two radical centers bridged by a nonmagnetic titanium(IV) ion, is the ferromagnetic coupling determined by direct exchange or a superexchange mechanism? The title techniques (polarized neutron scattering, DFT calculations) clearly point to a superexchange mechanism involving the metal center. The picture shows the calculated spin density on each atom in the molecule.