Computational modeling of mixed-ligand cobalt diketonate complexes with pyrene-4,5,9,10-tetraimine

Abstract

Quantum-chemical modeling (DFT UB3LYP*/6-311++G(d,p)) of binuclear mixed-ligand cobalt diketonate complexes with pyrene-4,5,9,10-tetraimine has been performed. Equilibrium geometries and stabilization energies of all the electromeric forms of the studied adducts have been calculated, and the exchange spin coupling constants have been evaluated. Compounds capable of undergoing one- or two-step valence tautomeric rearrangements accompanied by a change in magnetic properties have been revealed by varying the substituents in the bis(chelate) moiety.