Information on the mechanism of fullerene formation. Estimation of proposed formation schemes from calculated heats of formation of possible intermediates

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Since the discovery of buckminsterfullerene [ 11, various ingenious schemes have been proposed for the mechanism of formation of fullerenes [2-lo]. Of these the schemes by Wakabayashi and Achiba [7] and by Chang et al. [9] are based on measurement or trapping of some intermediates. This work reports estimations of some steps in the schemes of these authors based on calculated heats of formation of some intermediates which appear in their schemes. Heats of formation of intermediates were obtained by molecular orbital calculations using the UHF MNDO method with MOPAC Version 6.03 [ 111. All the calculations were made using the HP9000/720GRX computer of the Information Processing Center of Shizuoka University. The results of the calculations are shown in Tables 1 and 2. In the scheme by Wakabayashi and Achiba [7], the fullerene (C,,) is considered to be formed by the following five-step reaction, in which C2s, C& and C5s are the fragments of the fullerene, i.e.

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