화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.9, 1915-1919, 2000
An AM1 study of the reaction of ozone with C-60
Semiempirical molecular orbital calculations have been carried out on the ozonization of C-60 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 O-3 Was most likely added on the 6/6 bond of C-60. In the ozonization mechanism of C-60, the 1,3-dipole addition of O-3 to C-60 is the rate-determining step and the major product is C60O With epoxide functionality.