Based on the experiments, the standard enthalpy△H■of the possible pyrolysis reactions of the carbon matrix precursor toluene was investigated by means of DFT method UB3LYP/ 3-21G *(based on semi-empirical method UAM1 and ab initio method UHF/3-21G*). The com- putation results with UB3LYP/3-21G* coincide with the experimental values well. Then, the mechanism for all types of the pyrolysis reactions of toluene was studied by UB3LYP/3-21G * The geometries of the reactant and the product radicals were optimized, meanwhile, the standard thermodynamic parameters of the pyrolysis reaction at different temperatures (298, 773, 843, 963 and 1 073 K) were calculated. The thermodynamic computation result shows that when the pyrolysis temperature of toluene is lower than 963 K, the reaction path supported by thermody- namics is that the C-H bond of the methyl on the benzene ring breaks and bitoluene form, while the temperature increases (about 1 073 K), the thermodynamic calculation result turns to support the reaction path producing phenyl radicals and methyl radicals. This mechanism is in accord with the experiments.
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