Theoretical characterisation of C70Cl10: the rôle of 1,4-addition across hexagonal rings
Abstract
Four isomeric structures of decachloro[70]fullerene are compatible with the 13C NMR spectrum and qualitative stability rules; explicit calculation at the semi-empirical level shows the most stable isomer to be that which maximises the number of 1,4-chlorine additions whilst excluding double bonds from pentagons.