Theoretical study on reaction of SiH3 with NO2

The reaction between silyl radicals and nitric oxide was studied by using the B3LYP/6-311G** and the high-level electron-correlation CCSD (T) /6-311G** methods. The geometries for reactants, the transition states and the products were completely optimized. All the transition states are verified by the vibrational analysis and the intrinsic reaction coordinate (IRC) calculations. The results show that the reaction is via multi-channel and multistep. Five products may be formed via the complex reaction channels, i.e. association, H-shift and dissociation.