two possible modes for the reaction of methyl azide(CH3N3) with azafulleroid (C60(NCH3)2) to yield trisazafulleroids (C60(NCH3)3) have been studied by using the semi-empirical method AM1 and density functional methods. The results of calculation analyses show that the reactions take place at the 5/6 single bond of the C60(NCH3)2 and follow a stepwise mechanism. Three intermediates and three transition states are found in both of the two reaction processes. In the view of their energy barriers in the rate-controlling steps, interaction energies and the apparent active energies, the reaction giving rise to more stable product may not be advantaged.

Key words: methyl azide, C60(NCH3)2, trisazafulleroid, transition state, reaction mechanism