Theoretical studies of organometallic conjugated systems: Prussian blue analogs

The symmetry rules were applied for the d-d orbital interactions between transition metal ions in Prussian blue analogs. The sign of the effective exchange integrals was consistent with the experiments available. The ab intio UHF and DFT calculations were carried out for the Cr(III)-CN-V(n) and Cr(III)-CN-Ni(II) units to elucidate the nature of the magnetic orbitals. The magnitude of the calculated effective exchange integrals was compatible with the experimental values.