Structure and stability of neutral cyanide complexes of copper and zinc

► Neutral cyanide complexes of copper and zinc prefer in all cases the cyanide arrangement. ► CuCN and Zn(CN)2 are found to be the most stable complexes in each case. ► Both metals prefer low coordination numbers, since mixed complexes with cyanide and cyanogen ligands are the most stable for M[CnNn] n > 2.