Rationalisation of the most stable isomer of a fullerene Cn

Abstract

It is proposed that if each isomeric carbon cage for a given fullerene C_n is constructed such that no five-membered ring contains a double bond, then the most stable isomer is that containing the highest number of benzenoid rings (i.e. those with alternating double and single bonds). Fullerenes in which a high proportion of the hexagonal rings are benzenoid are very stable, e.g. C₆₀, C₇₀, C₇₈, C₈₄ and C₉₀; the method correctly predicts the most stable isomer of C₇₆.