Structural optimisations at the MNDO level for all nine isomers compatible with the published eight-line 19F NMR spectrum of C60F48 favour a chiral structure of D3 symmetry and its isoenergetic meso form by a margin of at least 175 kJ mol–1; both low-energy isomers would have 10-line 13C NMR signatures if fully 19F-decoupled, and their IR spectra are predicted to be closely similar.
S. J. Austin, P. W. Fowler, J. P. B. Sandall and F. Zerbetto, J. Chem. Soc., Perkin Trans. 2, 1996, 155 DOI: 10.1039/P29960000155
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