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Capturing the Most‐Stable C56 Fullerene Cage by In Situ Chlorination
Authors:Karolin Ziegler  Andreas Mueller  Dr Konstantin Yu Amsharov  Prof Dr Martin Jansen
Institution:Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart (Germany), Fax: (+49)?711‐689‐1502
Abstract:The most‐stable #916C56 carbon cage has been captured by in situ chlorination during the radio frequency furnace process. The resulting exohedral #916C56Cl12 was separated and unambiguously characterized by single crystal X‐ray structure determination. The discovery of #916C56 provides evidence for a thermodynamically controlled mechanism of fullerene formation, and on the other hand shows that the in situ chlorination does not remarkably influence the fullerene formation itself but just results in the capture of preformed cages. A detailed analysis of the chlorination pattern of #916C56Cl12 reveals the main factors controlling the reactivity of non‐IPR fullerenes. A high degree of aromatization was observed in the remaining π‐system by considering geometric criteria and nucleus‐independent chemical‐shift analysis (NICS). Along with the well‐known stabilization of pentagon pentagon junctions during chlorination, the formation of aromatic islands plays an important role in the stabilization of the fullerene cage and also in the determination of the chlorination pattern. Based on these empirical rules, the preferable addition patterns for non‐IPR fullerene cages can be easily predicted.
Keywords:aromaticity  cage compounds  chlorination  fullerenes  thermodynamic control
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