Quantum Chemical Study of Spin Transitions in the Bimetallic Fe/Co Complexes with the Bis(catecholate) Bridging Ligand

Abstract

The computational modeling of the spatial and electronic structures, energy characteristics, and magnetic properties of the bimetallic iron and cobalt complexes with 9,10-dimethyl-9,10-ethano-9,10-dihydro-2,3,6,7-tetrahydroxyanthracene and terminal tris(2-pyridylmethyl)amine bases is performed using the density functional theory method (DFT UTPSSh/6-311++G(d,p)). The chosen tetradentate redox ligand is shown to be a promising precursor for the production of magnetically active compounds. The calculations make it possible to establish a relationship between the relative energies of the electronic isomers of the complexes and the structures of the ancillary N-donor moieties. The coordination compounds prone to the manifestation of spin transitions accompanied by a change in the magnetic properties are revealed.