Heterospin magnetically active bimetallic Fe and Co complexes of aldiminato-functionalized catechol: a DFT study

Abstract

Density functional theory calculations (UTPSSh/6-311++G(d,p)) of electronic structure, energy characteristics, and magnetic properties of the electromeric forms of homo- and heterometallic binuclear complexes based on a redox-active aldiminato-functionalized catechol were performed. By means of completion of the coordination sphere of the metal ions (Fe and Co) by pyridine molecules in the aldiminate moiety and N,N -di- tert -butyl-2,11-diaza[3.3]-(2,6)pyridinophane in the dioxolene fragment, the new heterospin magnetically active systems have been revealed. The studied compounds are shown to be capable of undergoing thermally initiated stepwise or synchronized spin-crossover transitions, in particular involving all the electromeric forms. The expected spin-state switching rearrangements allow one to consider the binuclear complexes with aldiminato-functionalized catechol as building blocks for molecular and quantum electronics devices.