Wq. Tian et al., THEORETICAL-STUDY ON STRUCTURE, ELECTRONI C-SPECTRA AND C-13 NMR-SPECTRA OF C60O3, Gaodeng xuexiao huaxue xuebao, 19(3), 1998, pp. 446-450
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.