Wq. Tian et al., THEORETICAL-STUDIES ON THE STRUCTURES AND ELECTRONIC-SPECTRA AND NMR-SPECTRA OF VARIOUS POSSIBLE ISOMERS OF C60O2, Gaodeng xuexiao huaxue xuebao, 18(7), 1997, pp. 1125-1130
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.