Non-classical (NC), heptagon-containing fullerenes obtained via chlorination-promoted cage transformations: C76(NC2a)Cl24 and C76(NC2b)Cl28

Abstract

High-temperature chlorination of C₇₆ fullerene with SbCl₅ proceeds via five Stone–Wales rearrangements, resulting in non-classical (NC) C₇₆(NC1a)Cl₂₄ with two heptagons and 14 pentagons partically fused in pairs and triples. C₇₆(NC2b)Cl₂₈ with isomeric carbon cage was obtained by chlorination-promoted cage shrinkage of C₈₀via two C₂ losses. The pathways of skeletal cage trasformations, the chlorination patterns, and formation energies are discussed in detail.