Semiempirical molecular dynamics studies of C60/C70 fullerene oxides: C60O, C60O2 and C70O

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 (C_2v). 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.