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用INDO系列方法研究C60O2可能异构体的结构，两个氧原子分别加在两个六元环相邻边或五六元环相邻边形成环氧结构，为Cs对称性，得6种可能构型．计算表明，两个氧原子加在同一个六元环的六六元环相邻边所形成环氧结构的Cs构型最稳定，环氧处C－C键不断开，与实验结果一致．其电子光谱计算结果亦与实验值相吻合．这种已构型环氧结构所在六元环上的另一个C－C键有大的键序，为高活性位置，因此C60O2可能有较好的化学反应活性．
Using INDO series of methods to study the structure of C60O2 possible isomers, two oxygen atoms were added to the adjacent two six-membered ring or five or six membered ring adjacent to the formation of epoxy structure, Cs symmetry, there are 6 possible structure. The results show that the Cs structure of the epoxy structure formed by the two oxygen atoms plus the adjacent six or six membered ring of the same six-membered ring is the most stable, and the C-C bond at the epoxy is not interrupted, consistent with the experimental results. The electronic spectrum calculation results are also consistent with the experimental values. The other C-C bond in the six-membered ring where the epoxy structure has been constructed has a large bond order and is a highly reactive site, so C60O2 may have good chemical reactivity.