[Cu 58 (SeC 6 H 5 ) 24 (Dppe) 6 Se 16 ] 2+ assembled from tetrahedra and octahedra: synthesis, characterization, structure and catalytic properties.

Herein, we successfully synthesized a copper nanocluster, [Cu 58 (SeC 6 H 5 ) 24 (Dppe) 6 Se 16 ] 2+ . The Cu 58 features a tetrahedral Cu 4 core, surrounded by tetrahedral Se 4 and octahedral Cu 6 subunits, and further stabilized by Cu 3 Se 3 , Cu 3 (SeR) 3 , and DppeCu 2 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 Cu 58 . This nanocluster demonstrates excellent catalytic properties in copper-catalyzed [3+2] azide-alkyne cycloaddition (CuAAC) reactions. Additionally, Cu 58 enriches the structural diversity of copper-based nanoclusters, providing valuable insights for future structural predictions.