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Sc 2 (μ 2 -O) Trapped in a Fullerene Cage: The Isolation and Structural Characterization of Sc 2 (μ 2 -O)@ C s (6)-C 82 and the Relevance of the Thermal and Entropic Effects in Fullerene Isomer Selection

2010; American Chemical Society; Volume: 132; Issue: 34 Linguagem: Inglês

10.1021/ja104902e

1943-2984

Brandon Q. Mercado, Melissa A. Stuart, Mary A. Mackey, Jane E. Pickens, Bridget S. Confait, Steven Stevenson, Michael L. Easterling, Ramón Valencia, Antonio Rodríguez‐Fortea, Josep M. Poblet, Marilyn M. Olmstead, Alan L. Balch,

Advanced Chemical Physics Studies

The new endohedral fullerene, Sc(2)(mu(2)-O)@C(s)(6)-C(82), has been isolated from the carbon soot obtained by electric arc generation of fullerenes utilizing graphite rods doped with 90% Sc(2)O(3) and 10% Cu (w/w). Sc(2)(mu(2)-O)@C(s)(6)-C(82) has been characterized by single crystal X-ray diffraction, mass spectrometry, and UV/vis spectroscopy. Computational studies have shown that, among the nine isomers that follow the isolated pentagon rule (IPR) for C(82), cage 6 with C(s) symmetry is the most favorable to encapsulate the cluster at T > 1200 K. Sc(2)(mu(2)-O)@C(s)(6)-C(82) is the first example in which the relevance of the thermal and entropic contributions to the stability of the fullerene isomer has been clearly confirmed through the characterization of the X-ray crystal structure.