Interaction of Copper Clusters with Dioxidine

The configurations of small copper clusters (Cu₂, Cu₃, Cu₁₃) and their complexes including a complex containing a copper atom with dioxidine (Dx) are calculated by density functional theory modeling with B3LYP5 parametrization. The trends of the changes in the geometry configuration and metal cluster–dioxidine ligand interaction energy depending on the size of the metal cluster are assessed. The dissociation energy of the complexes increases with the metal cluster size but the maximum value (55.1 kcal/mol) is implemented for a Cu₃–Dx complex. There is coordination of the metal atom to one or two oxygen atoms of the dioxidine molecule for all the complexes.