The spectral analysis indicates that all isomers of C60O, C70O and C60O2 have an epoxide-like structure (an oxygen atom bridging across a C–C bond). According to the geometrical structure analysis, there are two isomers of fullerene monoxide C60O (the 5,6 bond and the 6,6 bond), eight isomers of fullerene monoxide C70O and eight isomers of fullerene dioxide C60O2. In order to simulate the real reaction conditions at 300 K, the calculation of the different isomers of C60O, C60O2 and C70O fullerene oxides was carried out using the semiempirical molecular dynamics method with two different approaches: (a) consideration of the geometries and thermodynamic stabilities, and (b) consideration of the ozonolysis mechanism. According to the semiempirical molecular dynamic calculation analysis, the probable product of this ozonolysis reaction is C60O with oxygen bridging over the 6–6 bond (C2v). The most probable product in this reaction contains oxygen bridging across in the upper part of C70 (6–6 bond in C70O-2 or C70O-4) an epoxide-like structure. C60O2-1, C60O2-3 and C60O2-5 are the most probable products for the fullerene dioxides. All of these reaction products are consistent with the experimental results. It is confirmed that the calculation results with the semiempirical molecular dynamics method are close to the experimental work. The semiempirical molecular dynamics method can offer both the reaction temperature effect by molecular dynamics and electronic structure, dipole moment by quantum chemistry calculation.
Journal of Molecular Structure : Theochem 469(1-3), pp.127-134