Computer Design of Fe-M-Fe (M = Co, Ni, Cu, Zn) Complexes with Bis-Salicylaldiminate Linker Functionalized with 1,10-Phenanthroline

Density functional theory method UB3LYP*/6-311++G(d,p) has been applied to the study of geometry, energy, and magnetic characteristics of the isomers of trinuclear complexes Fe II -M II -Fe II (M = Co, Ni, Cu, Zn) designed from two terminal iron-containing fragments connected via a linker based on bis-salicylaldiminate of transition metal functionalized with 1,10-phenanthroline. It has been shown that the investigated complexes are capable of two-step spin crossover on iron ions. In the systems with cobalt and nickel bis-chelates, the possibility of intramolecular rearrangements via the mechanism of configurational isomerism has been predicted.