Application of semi-empirical molecular orbital methods to brominated fullerenes C60Br8 finds 19 isomers within ± 25 kJ mol–1 of the experimental C2v structure, demonstrating the need for caution in using these methods as tools in fullerene structural chemistry.
P. W. Fowler and J. P. B. Sandall, J. Chem. Soc., Perkin Trans. 2, 1995, 1247 DOI: 10.1039/P29950001247
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