The C60O2 structures with a trans (the most distant) arrangement of the oxygen atoms are treated by means of the AM1 quantum-chemical method. Full geometry optimization of the D2h and C2h structures is performed together with vibrational harmonic analysis (the latter structure is lower in energy by about 103 kJ/mol). Low-lying triplet states are pointed out. In the D2h structure the O-bridged C-C bond is elongated to 1.55 A, while in the C<ih is broken.
ASJC Scopus subject areas
- Chemical Engineering(all)