Computational and experimental study on the electrocatalytic reduction of CO2 to CO by a new mononuclear ruthenium(ii) complex.

A new mononuclear ruthenium(ii) complex, trans-[Ru(dmb)2(Cl)(EtOH)](PF6) (dmb = 4,4'-dimethyl-2,2'-bipyridine), has been prepared and characterized by elemental analysis, spectroscopic techniques and single crystal X-ray structure determination. The complex was studied as a precatalyst for the electrocatalytic reduction of CO2 to CO in an acetonitrile solution by cyclic voltammetry (CV). The catalytic mechanism was investigated by means of quantum chemical calculations to gain deeper insight into the process of CO2 reduction.