C_(60)O_2可能异构体的结构、电子光谱和NMR谱的理论研究

Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C_(60)O_2

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．

Intermediate Neglect Differential Overlap (INDO) calculations were employed 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 structure with C5 symmetry.The calculation results indicate that the structure 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 stable,and the C-C bonds of epoxide are not broken.The calculated electronic spectra are in good agreement with recent experimental results.The C-C bond in the hexagon of epoxide in C60O2(C5) has a large bond order with a high activity and maybe C60O2 has a high reactivity.