13C NMR spectroscopy of C76, C78, C 84 and mixtures of C86-C102; anomalous chromatographic behaviour of C82, and evidence for C 70H12

Roger Taylor*, G. John Langley, Anthony G. Avent, T. John S. Dennis, Harold W. Kroto, David R.M. Walton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

130 Citations (Scopus)


Using high pressure liquid chromatography, the fullerenes C76, C78, C84 and C86-C102 have been separated (in some cases partially) from soot produced by the arc-discharge procedure. The 13C NMR spectrum for C76 confirms that reported previously, whilst the spectrum for C78 indicates the presence of C2v, D3, C2v, isomers in the approximate relative yields (there is a small batch dependence) of 52:30:18%. The spectrum for the D3 isomer (confirmed from two separate batches) differs from that given in the literature with respect to the location of one peak. The relative peak heights in the C84 13C NMR spectrum are similar to those reported for samples produced under different conditions. The stabilities of the component isomers must therefore be similar and so produced in a similar ratio irrespective of conditions; this indicates them to be the D2 and a D2d isomers. The spectrum also contains over 70 minor peaks due to other isomers of C84. Eleven of the peaks are more intense than the others, consistent with the presence of the D3d and D6h isomers, predicted to be of relatively high stability. Two fractions (giving yellow solutions in hexane) eluted after C 84: the first was separated into two components, shown by mass spectrometry to consist of minor amounts of C86-C92, and mainly C90 and C92 with lesser amounts of C 94-C102, respectively. The 13C NMR spectrum of the C94-C102 component indicated the presence of a fullerene isomer of high symmetry. The second yellow fraction consisted largely of C82 together with traces of fullerenes up to C108, but the quantity was insufficient for the 13C NMR spectrum to be obtained. The retention time of C82 is inconsistent with values for the other fullerenes indicating that it consists of the C3v isomer, predicted to be polar. C90 eluted with two different retention times suggesting that the second fraction is also a polar isomer. One sample of C 84 contained a coeluent, identified by mass spectrometry as C 70H12; proposals are made concerning its possible origin, structure, and stability relative to other hydrogenated derivatives.

Original languageEnglish
Pages (from-to)1029-1036
Number of pages8
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number6
Publication statusPublished - 1993
Externally publishedYes


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