Sm@C2v(19138)-C76: A Non-IPR Cage Stabilized by a Divalent Metal Ion

Inorganic Chemistry
Yajuan HaoFilip Uhlik

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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Citations

May 29, 2015·The Journal of Physical Chemistry. a·Jun-ichi AiharaRika Sekine
Jul 8, 2016·Journal of Molecular Modeling·Feng-Wei GaoZhong-Min Su
Dec 3, 2016·Physical Chemistry Chemical Physics : PCCP·Li-Hua GanPatrick W Fowler
Apr 20, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Lai FengFilip Uhlík
Mar 19, 2019·Angewandte Chemie·Runnan GuanShangfeng Yang
Apr 29, 2021·Chemical Communications : Chem Comm·Min GuoNing Chen
Sep 14, 2021·Journal of the American Chemical Society·Yang-Rong YaoLuis Echegoyen

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