THEORETICAL-STUDY ON STRUCTURE, ELECTRONI C-SPECTRA AND C-13 NMR-SPECTRA OF C60O3

Various possible isomers of C60O3 were studied by using INDO methods, The calculation results suggest that the addition take place readily o n the 6-6 bonds near to the epoxide structure, Among the possible isom ers, the isomer in which all the three epoxides of 6-6 bond are on one six-membered ring is the most stable one, The other two isomers C-2, C-s with the third oxygen being added on the adjacent six-membered rin g's 6-6 bond are also stable, The calculated C-13 NMR spectra of C-2 a nd C-s are consistent well with those of experiment. The calculated el ectronic spectra of C60O3 is of prediction, Maybe, C60O3 has a good re activity.