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A Computational Study of the Combinatorial Addition of Oxygen to Buckminsterfullerene

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Abstract

All possible isomers of C60O x have been investigated for x=1, 2, and 3. The method used is a modified extended Hückel method. There is a single C60O isomer, 8 unique C60O2 isomers, and 47 unique C60O3 isomers. It is found that a single C60O2 isomer is much more stable than the remaining 7 and that 3 C60O3 isomers are more stable than the remaining 44. A qualitative reason for these results is proposed. The results indicate that the three lowest-energy C60O3 isomers should exist in equilibrium at room temperature.

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Authors and Affiliations

  1. Department of Chemistry, SUNY at Fredonia, Fredonia, New York, 14063

    Nathaniel P. Curry, Barry Doust & Daniel A. Jelski

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  1. Nathaniel P. Curry
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  2. Barry Doust
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  3. Daniel A. Jelski
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Curry, N.P., Doust, B. & Jelski, D.A. A Computational Study of the Combinatorial Addition of Oxygen to Buckminsterfullerene. Journal of Cluster Science 12, 385–390 (2001). https://doi.org/10.1023/A:1016644300709

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