Bimetallic coordination compounds with 5,6-bis(salicylideneimino)-1,10-phenanthroline: quantum chemical study of spin transitions

Abstract

A quantum chemical study of the structure, energy, and magnetic characteristics of di nuclear heterometallic complexes constructed via coordination of 5,6-bis(salicylideneimino)-1,10-phenanthroline to the cobalt(II) or copper(II) ions (by the azomethine moiety) and to the iron(II) ion (by the phenanthroline moiety) is carried out using the density functional theory at the DFT UTPSSh/6-311++G(d,p) level. It was shown that all the considered compounds can exhibit thermally-controlled spin-crossover at the iron center. Coordination of the pyridine molecule the cobalt ion induces spin transitions. The predicted magnetic properties of the studied systems suggest that they can be used as prototypes for the design of molecular electronic devices.