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Dinuclear cobalt and iron complexes with azomethine derivative of 1,10-phenanthroline: quantum chemical study

Geometry, energy and magnetic characteristics of binuclear compounds of 5,6-bis(salicylideneimino)-1,10-phenanthroline with cobalt and iron have been computationally studied by means of density functional theory method (DFT UTPSSh/6-311++G(d, p)). Complexes comprising two magnetically active fragments capable of manifesting spin-crossover and valence tautomerism have been constructed via completion of the coordination sphere of the metal ions with ancillary ligands. These effects provide for variation of spin states in a wide range, which endows the studied compounds properties of molecular switches and spin qubits.