Quantum chemical study of copper (II) chloride and the Deacon reaction

► Deacon reaction involving CuCl2 is qualitatively different from reactions involving metal oxides, such as RuO2/TiO2 and Cr2O3/SiO2. ► The key step in this mechanism is the fission of a O-O linkage between two Cu2Cl2 moieties. ► CuCl2 decomposes thermally forming Cu2Cl2 and Cl2.