The fully optimized geometries of the reactants, products and transition states for the reaction of nitromethane with H, OH, O, CH2 and CH3 radicals are calculated using DFT(B3LYP) method at the level of 6-311g(d, f), 6-311++g(d, f) and consistent correlation basis set cc-pVTZ respectively. The geometrical structures of the transition states of these reactions optimized by DFT techniques with the different basis sets show a better agreement. Using zero point energy correlation, we conclude that potential barriers of reaction of nitromethane with H, OH, CH2, O and CH3 radicals predicted are in good consistence with experimental data.

Key words: METHANE P, NITRO COMPOUNDS, TRANSITION STATE THEORY