Computational modeling of cobalt diketonate adducts with o-benzoquinones incorporating organosilicon radicals

A density functional UB3LYP*/6–311++G(d,p) quantum chemical study of the electronic structure, energy characteristics, and magnetic properties of heteroligand cobalt complexes with o-benzoquinones functionalized with triangulene polycyclic organosilicon radicals was carried out. It was shown that the stabilities of isomers of the compounds under consideration can be controlled by varying the substituents in the terminal diketone ligands, while the character and strength of exchange coupling are determined by the nature of the paramagnetic center in the redox-active moiety and by the number of six-membered rings in the radical. Molecules prone to reversible intramolecular electron transfer between the metal ion and the redox-active ligand were revealed. They are thought to be promising for the design of molecular electronics devices.