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  • Title: Sm@C2v(19138)-C76: A Non-IPR Cage Stabilized by a Divalent Metal Ion.
    Author: Hao Y, Feng L, Xu W, Gu Z, Hu Z, Shi Z, Slanina Z, Uhlík F.
    Journal: Inorg Chem; 2015 May 04; 54(9):4243-8. PubMed ID: 25782103.
    Abstract:
    Although a non-IPR fullerene cage is common for endohedral cluster fullerenes, it is very rare for conventional endofullerenes M@C2n, probably because of the minimum geometry fit effect of the endohedral single metal ion. In this work, we report on a new non-IPR endofullerene Sm@C2v(19138)-C76, including its structural and electrochemical features. A combined study of single-crystal X-ray diffraction and DFT calculations not only elucidates the non-IPR cage structure of C2v(19138)-C76 but also suggests that the endohedral Sm(2+) ion prefers to reside along the C2 cage axis and close to the fused pentagon unit in the cage framework, indicative of a significant metal-cage interaction, which alone can stabilize the non-IPR cage. Furthermore, electrochemical studies reveal the fully reversible redox behaviors and small electrochemical gap of Sm@C2v(19138)-C76, which are comparable to those of IPR species Sm@D3h-C74.
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