The energies of some isomers of C60F8: the use of experimental and theoretical considerations to limit candidate structures

A survey of possible structures for the C60F8 molecule has been carried out, using both experimental (19F NMR data) and theoretical (structure-energy correlation) considerations to limit the number of isomers to be regarded as candidates for the previously isolated species. Several isomers are suggested as likely, with one low-energy structure in particular appearing to fulfill all the criteria better than the literature suggestion. Both this predicted isomer and that previously suggested have in common a sub-structure of a single fluorinated carbon atom surrounded by three vicinal fluorine neighbours together with a further pair of fluorine atoms added so as to generate a T-shaped motif.