THEORETICAL-STUDIES ON THE STRUCTURES AND ELECTRONIC-SPECTRA AND NMR-SPECTRA OF VARIOUS POSSIBLE ISOMERS OF C60O2

Intermediate Neglect Differential Overlap(INDO) calculations were empl oyed to study the six possible isomers of C60O2, the two oxygens were added to the edges 6-6 ring or the 5-6 ring to form an epoxide structu re with C-s symmetry, The calculation results indicate that the struct ure of C60O2 in which the two oxygen atoms are added to the two double -bonds of the same six-membered ring to form epoxide is the most stabl e, and the C-C bonds of epoxide are not broken. The calculated electro nic spectra are in good agreement with recent experimental results. Th e C-C bond in the hexagon of epoxide in C60O2(C-s) has a large bond or der with a high activity and maybe C60O2 has a high reactivity.