Title
Sc2S@C2(7892)-C70: A Metallic Sulfide Cluster inside a Non-IPR C70 Cage
Publication Date
1-1-2012
Document Type
Article
Abstract
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)–C70and related endohedral structures has been discussed. A close structural resemblance between Sc2S@C2(7892)–C70 and Sc2S@Cs(10 528)–C72suggests 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.
Comments
Chen N, Mulet-Gas M, Li Y, Stene RE, Atherton CW, Rodríguez-Fortea A, Poblet JM, Echegoyen L. Sc2S@C2(7892)-C70: A Metallic Sulfide Cluster inside a Non-IPR C70 Cage. Chem Sci 2013;4(1):180-6.