Copper-sulfide cluster assembled architecture via in situ reaction

A new copper-thiolate cluster assembled framework [Cu2(μ4-SCH3)Cl]n (1), has been solvothermally synthesized through in situ reaction viz., in situ ligand generation and metal reduction. Compound 1 represents the first 3D framework based on Atlas-sphere functionalized by single μ2-Cl− groups. DOS calculation reveals the interaction of electronic structures. It is found that the HOMO is mainly distributed on Cl, Cu and S bonding orbitals, while the LUMO is dominated by Cu-Cl antibonding orbitals.