A density functional theory of the reaction of TNT with sulfate radical

Using the density functional theory (DFT) and Gaussian 03 package software, the reaction mechanism for the TNT with sulfate radical reaction was studied. The geometries of all the molecules reactants, transition states and products were optimized and the harmonic vibration frequencies and the energies were calculated at the level of B3LYP/6-31G (d). The changes of geometry and stability of reaction process was analyzed. The experimental and calculated results show that the reaction of sulfuric radical with TNT was mainly controlled by dynamics and the major channel of hydrogen abstraction was the reaction of TNT-methyl hydrogen and sulfate radical, meanwhile the major channel of addition reaction was the reaction of non-substituted TNT-phenyl carbon and sulfate radical.