Scandium carbide/cyanide alloyed cluster inside fullerene cage: synthesis and structural studies of Sc3(μ3-C2)(μ3-CN)@Ih-C80.

A new Sc3(C2)(CN)@Ih-C80 metallofullerene encaging a scandium carbide/cyanide alloyed cluster was prepared and investigated. Sc3(C2)(CN)@Ih-C80 was synthesized by the arc-discharging method and isolated by HPLC. Its experimental (13)C NMR spectrum with two signals clearly confirms an icosahedral C80 cage, and theoretically calculated (13)C NMR peaks agree well with the experimental results. Further, theoretical calculations disclosed that the endohedral μ3-C2 and μ3-CN moieties are situated on each side of the triangular shaped Sc3 unit to form a scandium carbide/cyanide alloyed cluster. Kohn-Sham molecular orbitals reveals the electronic structure of (Sc(3+))3(C2)(2-)(CN)(-)@C80(6-), in which two anions, μ3-C2(2-) and μ3-(CN)(-), construct and stabilize this special molecule together. The FTIR and Raman spectra of Sc3(C2)(CN)@Ih-C80 were analyzed by comparison of the experimental and calculated results to further confirm its structure and to uncover cluster-based vibrational modes.