Computational Modeling of Spin-Crossover in Mixed-Ligand Binuclear Iron and Cobalt Complexes with 5,6-Bis(salicylideneimino)-1,10-Phenanthroline

Abstract

The quantum chemical modeling (DFT UTPSSh/6-311++G(d,p)) of the binuclear homo- and heterometallic Fe and Co complexes based on the 5,6-bis(salicylideneimino)-1,10-phenanthroline ligand and two bipyridyl molecules is performed. The magnetic properties of these compounds can be switched due to the thermally induced spin-crossover occurring at the cobalt ions. The predicted energetic and magnetic characteristics of isomers of the studied systems allow one to consider them as promising molecular switches.