Theoretical study on the reaction mechanism of CH3CH2+N(4S)

The reaction tor CH3CH2 + N(S-4) was studied by ab initio method. The geometric of the reactants, intermediates, transition states and products were optimimized at MP2/6-311 + g(d, p) level. The corresponding vibration frequencies were calculated at the same level. The single-point calculations for all the stationary points were carried out at the QCISD(T)/6-311 + G(d,p) level using the MP2/6-311 + G(d, p) optimized geometries. The results of the theoretical study indicate that the major products are the CH2CH2 + (NH)-N-3 and H2CN + CH3, and the minor products are the CH3CHN + H in the reaction. The majority of the products CH2CH2 + (NH)-N-3 are formed via a direct hydrogen abstraction channel. The products H2CN + CH3 are produced via an addition/dissociation channel. The products CH3CHN + H are produced via an addition/dissociation channel.