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

Abstract

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 fulfil 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.