UHF-SCF-AM1 MO calculations were performed for two kinds of pyrolysis reactions of seven nitro derivatives of methylbenzene（homolysis reactions by the rupture of bond C-NO2 into radicals and isomerization reactions in the way of methyl H transferring to the ortho nitro O atom）. The molecular geometries of the reactants, the transition states and the products of the fourteen reactions were fully optimized. The activation energies for these two kinds of reactions have been obtained. The results indicate that this category of compounds is more easily pyrolyzed by being initiated via isomerization reactions. A parallel relationship exists between the activation energy of the isomerization reactions and the impact sensitivity of the seven titled compounds.
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