Theoretical research on the structure and electronic spectra of molecule C120O2

The possible structures of the his-linked fullerene oxide molecule C120O2 h ave been recently investigated carefully with INDO series methods. The two oxygen atoms form a bridge type bond and are connected to the edges of 6/5 rings or 6/6 rings of the fullerene cages, which are linked by adjacent fur anoid five-membered rings. The calculation results show that both configura tions are of the C-2v symmetry and the latter seems to be more stable. What is more, the latter electronic spectra are in better agreement with the ex perimental data in comparison with the former. Formation of the bis-linked fullerene oxide C120O2 not only lessened the angle strength of the C60O epo xide, but also enhanced the interaction of the two fullerene cages linked b y two furanoid five-membered rings. Although the two fullerene cages show a certain independency, the multiple direct connection draw them nearer and cause a stronger interaction. At last, C120O2 can be decomposed to form new compounds.