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• W1983755556 startingPage "4243" @default.
• W1983755556 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 Sm2+ 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." @default.
• W1983755556 created "2016-06-24" @default.
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• W1983755556 date "2015-03-17" @default.
• W1983755556 modified "2023-10-14" @default.
• W1983755556 title "Sm@<i>C</i>_2<i>v</i>(19138)-C₇₆: A Non-IPR Cage Stabilized by a Divalent Metal Ion" @default.
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• W1983755556 doi "https://doi.org/10.1021/ic502911v" @default.
• W1983755556 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25782103" @default.
• W1983755556 hasPublicationYear "2015" @default.
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