Structural parallels in hydrogenated and fluorinated [60]- and [70]-fullerenes

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Abstract
Semi-empirical molecular orbital calculations (MNDO) have been carried out on isomers of C60X36 and C70X36 (X = H, F) in order to investigate the underlying cause of the parallel behaviour of the two addends towards [60]- and [70]-fullerenes. In both series the driving force for reaction (in addition to C–X bond formation) appears, on the MNDO model, to be relief of steric strain in the fullerene cage, rather than the electronic effects on the carbon framework of the addition of hydrogen and fluorine atoms. The formation of hydrogenated and fluorinated compounds with 36 added atoms from both [60]- and [70]-fullerene appears to be coincidental, arising essentially from the fact that in both cases this number of added atoms is sufficient to maximise the relief of strain in the appropriate cage. While a T point-group structure appears significantly more stable than others for C60F36, the differences amongst isomers of C60H36 are small. The MNDO predicted structures of C70, C70X40 (X = H, F) are analysed to determine the major contributions to strain energy.

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