Sc2S@C2(7892)–C70: a metallic sulfide cluster inside a non-IPR C70 cage

A new cage isomer of C70, Sc2S@C2(7892)–C70, has been isolated and characterized by mass spectrometry, UV-Vis-NIR absorption spectroscopy, cyclic voltammetry and DFT calculations. The combined experimental and computational studies lead to the unambiguous assignment of the cage symmetry to C2(7892)–C70. The comparison between Sc2S@C2(7892)–C70 and related endohedral structures has been discussed. A close structural resemblance between Sc2S@C2(7892)–C70 and Sc2S@Cs(10528)–C72 suggests that the conversion of these two molecules may be the result of a simple insertion of C2 and the structural difference between Sc2S@C2(7892)–C70 and Sc3N@C2v(7854)–C70 shows that the nature and geometry of the encaged cluster plays an important role on the selection of the non-IPR cage.

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