Anthony G. Avent, Dominique Dubois, Alain Pénicaud and Roger Taylor
One hundred and fifty four lines have been detected in 120 000 and 50 000 scan 13C NMR spectra of main and tail HPLC fractions, respectively, of [84]fullerene. Five minor isomers are deduced to be present (in ca. 25% and 40% overall yields in the main and tail cuts, respectively), as well as the two main isomers [D2(IV) and D2d(II), which are present in a ratio of ca. 2.25∶1]. A second D2 isomer, which calculations predict to be D2(III), is firmly established as one of the components, and the other isomers are indicated to be: D3d, D6h, Cs(IV), and either Cs(V) or C2(IV). The relative proportions of the isomers differ according to the HPLC fraction, and a partial elution order (Cosmosil Buckyprep/toluene) is D3d/Cs(IV) < D2(III)/D6h. The IR spectrum of [84]fullerene does not correlate well with theoretical predictions.