An AM1 study of the reaction of ozone with C-60

Semiempirical molecular orbital calculations have been carried out on the o zonization of C-60 in order to obtain information on possible reaction path s and products. Stationary points involved in the proposed mechanism and th eir harmonic vibrational frequencies have been calculated at the AM1 level of theory. The computational results shown that not only from a thermodynam ic point of view but also from a kinetic point of view the O-3 Was most lik ely added on the 6/6 bond of C-60. In the ozonization mechanism of C-60, th e 1,3-dipole addition of O-3 to C-60 is the rate-determining step and the m ajor product is C60O With epoxide functionality.