Trinuclear adducts of cobalt diketonates based on di-o-quinone with a bis(chelate) linker: Computational search for spin qubits

Abstract

Computer modeling (DFT UB3LYP*/6-311++G(d,p)) of trinuclear cobalt diketonate adducts based on di-o-quinone containing a bis(chelate) linker has been performed. Calculations predict the stability of the compounds to dissociation into the initial molecules. It has been demonstrated that rational choice of the metal atom of the bis(chelate) linker and the type of ancillary ligand of the terminal moieties makes it possible to find a system exhibiting the properties of logical elements of quantum computers—spin qubits.