CHLORINATED FULLERENES: A THEORETICAL STUDY

It is shown by AM1 and MM+ calculations that the heat of formation of chlorinated derivatives of C60 reaches a minimum for adducts having 20–26 chlorine atoms. Another minimum (at higher energy than the previous) is observed for the adduct having 36 chlorine atoms. The theoretical results obtained are compared with the previous experimental results. Some of the experimental results can now be more easily understood. The electronic spectra of chlorinated derivatives and the thermodynamic spontaneity of the nucleophilic substitution reaction of chlorofullerene are also elucidated by means of theoretical calculations.