Quantum Chemical Study of Spin Transitions in Bimetallic Complexes Fe-M (M=Co, Ni, Cu, Zn) with 1,10-Phenanthroline Linker
Theoretical study (DFT UB3LYP*/6-311++G(d,p)) of the structure, energy and magnetic properties of the electromeric forms of binuclear Fe–M (M= Co, Ni, Cu, Zn) complexes comprising linker on the basis of 1,10-phenanthroline was performed. The investigation of the spin-state-switching mechanisms has shown that all the considered compounds are capable to undergo spin-crossover at iron ion. In solutions of the complexes with Co and Ni bis-chelates there is a possibility of the occurrence of a competitive process accompanied by changing the magnetic characteristics – configurational isomerism.