Dinuclear Cobalt and Iron Complexes with an Azomethine Derivative of 1,10-Phenanthroline: A Quantum-Chemical Study
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Geometries, energies, and magnetic characteristics of dinuclear cobalt and iron complexes with 5,6-bis(salicylideneimino)-1,10-phenanthroline have been studied by the density functional theory method (DFT UTPSSh/6-311++G(d,p)). Complexes containing two magnetically active moieties capable of exhibiting spin crossover and valence tautomerism have been constructed by completing the metal coordination sphere with ancillary ligands. These effects provide for the variation of spin states in a wide range, which gives the studied compounds properties of molecular switches and spin qubits.
The work was supported by the Russian Science Foundation (project no. 14–13–00573).