[Cu58(SeC6H5)24(Dppe)6Se16]2+ assembled from tetrahedra and octahedra: synthesis, characterization, structure and catalytic properties

Abstract

Herein, we successfully synthesized a copper nanocluster, [Cu₅₈(SeC₆H₅)₂₄(Dppe)₆Se₁₆]²⁺. The Cu₅₈ features a tetrahedral Cu₄ core, surrounded by tetrahedral Se₄ and octahedral Cu₆ subunits, and further stabilized by Cu₃Se₃, Cu₃(SeR)₃, and DppeCu₂ staples, which can be interpreted as an assembly of tetrahedral and octahedral units. Density functional theory (DFT) calculations were employed to investigate the electronic structure of Cu₅₈. This nanocluster demonstrates excellent catalytic properties in copper-catalyzed [3+2] azide–alkyne cycloaddition (CuAAC) reactions. Additionally, Cu₅₈ enriches the structural diversity of copper-based nanoclusters, providing valuable insights for future structural predictions.