Chlorinated fullerenes: A theoretical study

It is shown by AMI and MM+ calculations that the heat of formation of chlor inated derivatives of C-60 reaches a minimum for adducts having 20-26 chlor ine 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 experiment al results can now be more easily understood. The electronic spectra of chl orinated derivatives and the thermodynamic spontaneity of the nucleophilic substitution reaction of chlorofullerene are also elucidated by means of th eoretical calculations.