Binuclear Di-o-Quinone Cobalt Complexes with the Acene Linker: Quantum Chemical Study of the Structures and Magnetic Properties

Abstract

The computer simulation (DFT UTPSSh/6-311++G(d,p)) of the structures and the energy and magnetic characteristics of the binuclear cobalt complexes bearing the tetraazamacrocyclic base and the di-o-quinone ligand containing as a linker the acene group is performed. Thus built molecules can undergo thermally switchable rearrangements of the spin states of the metal-centered moieties and photoinitiated single–triplet transitions of the acene linker. The possibility to control the magnetic properties of the studied coordination compounds using various external effects makes it possible to consider them as molecular switches.