THEORETICAL-STUDY OF C60O2 MOLECULAR-PROPERTIES

The equilibrium geometries and heats of formation of oxidized fulleren e derivatives C60O and C60O2 were computed using MNDO, AM1 and PM3 met hods. The most stable isomer of C60O2 is that with two oxygen atoms po sitioned over two 6:6 ring junctions on a common six-membered face of the carbon cage, which is in agreement with the experimental results. Using the optimized geometries, the electronic spectra of C60O2 were c alculated by the INDO/Cl method. (C) 1997 Elsevier Science B.V.