Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 34, Pages 12098-12105Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja104902e
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Funding
- National Science Foundation [CHE-0716843, CHE-0547988]
- DOE [P200A060323]
- Lucas Research Foundation
- United States Department of Education
- Spanish Ministry of Science and Innovation [CTQ2008-06549-C02-01/BQU]
- DURSI of the Generalitat de Catalunya [2009SGR462]
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [GRANTS:13849113] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1011760] Funding Source: National Science Foundation
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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% Sc2O3 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.
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