Theoretical study on the mechanism of the N(4S)+C2H5 reaction

Abstract: The reaction for N(4S)+C2H5 has been studied by DFT method. The geometries of the reactants, the intermediates, the transition states and the products are optimized at the B3LYP/6-311G(d,p) level. The corresponding vibration frequencies are calculated at the same level. The single-point calculations for all the stationary points are carried out at the QCISD(T)/6-311+G(d,p) level using the B3LYP/6-311G(d,p) optimized geometries. The all energies were refined at the G3B3 level. The results of the theoretical study indicate that the major products are the C2H4+3NH and H2CN+CH3 in the reaction. The majority of the products C2H4+3NH are formed via a direct hydrogen abstraction pathway c1: (R)→TS1→(C). While the products H2CN+CH3 are produced via an addition/elimination pathway a: (R)→IM1→TS2→(A). In addition, the CH3CHN+H are found to be the possible products. Furthermore, the products CH3CHN and H2CN can undergo dissociation into the products HCN and CH3CN at higher temperatures. [Copyright &y& Elsevier]