An AM1 Study of the Reaction of Ozone with C₆₀

Semiempirical molecular orbital calculations have been carried out on the ozonization of C60 in order to obtain information on possible reaction paths and products. Stationary points involved in the proposed mechanism and their harmonic vibrational frequencies have been calculated at the AM1 level of theory. The computational results shown that not only from a thermodynamic point of view but also from a kinetic point of view the O3 was most likely added on the 6/6 bond of C60. In the ozonization mechanism of C60, the 1,3-dipole addition of O3 to C60 is the rate-determining step and the major product is C60O with epoxide functionality.