Maximal non-adjacent addition to fullerene-70: Computation of all the closed shell isomers of C_(70)X_(26)

摘要

Computation of the patterns for saturation non-adjacent addition to D_(5h)-C_(70) to yield closed-shell products shows that maximal addition is achieved with C_(70)X_(26). There are ten possible addition patterns and the relative energies of these isomers is assessed by simple Huckel and molecular modelling calculations (for X = H and CH_3). The identity of the lowest energy isomer is found to depend upon the size of the addend.