Interaction of Copper Clusters With Dioxidine

DFT-modelling with B3LYP5 parametrization was performed for small copper clusters (Cu2, Cu3, Cu13) and their complexes with antibacterial drug dioxidine (2,3-bis-(hydroxymethyl)quinoxaline 1,4-di-N-oxide, Dx). The tendencies of changing of geometry con gurations and interaction energies depending on metal cluster size are identi ed. Dissociation energy increases with the cluster size. The dissociation energy of the most stable “Cu3-Dx” complex is 55.1 kcal/mol. Metal atoms form coordination bonds with either one or two oxygen atoms of in all complexes.