A copper thiolate centre for electron transfer: mononuclear vs. dinuclear complexes

Abstract

We have structurally and spectroscopically investigated a rare example of a mononuclear aliphatic dithiolate Cu^II complex characterized by a reversible Cu^II/Cu^I redox couple. By DFT, we have shown that this system has a lower reorganization energy than its previously described bis(μ-thiolato) dicopper parent complex, which reversibly cycles between the Cu^1.5Cu^1.5 and Cu^ICu^I redox states.