Theoretical and kinetic study of the H + C2H5CN reaction.
The reaction of H radical with C(2)H(5)CN has been studied using various quantum chemistry methods. The geometries were optimized at the B3LYP/6-311+G(d,p) and B3LYP/6-311++G(2d,2p) levels. The single-point energies were calculated using G3 and BMC-CCSD methods based on B3LYP/6-311++G(2d,2p) geometries. Four mechanisms were investigated, namely, hydrogen abstraction, C-addition/elimination, N-addition/elimination and substitution. The kinetics of this reaction were studied using the transition state theory and multichannel Rice-Ramsperger-Kassel-Marcus methodologies over a wide temperature range of 200-3000 K. The calculated results indicate that C-addition/elimination channel is the most feasible over the whole temperature range. The deactivation of initial adduct C(2)H(5)CHN is dominant at lower temperature with bath gas H(2) of 760 Torr; whereas C(2)H(5)+HCN is the dominant product at higher temperature. Our calculated rate constants are in good agreement with the available experimental data.
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.
Jingyu
J
Sun
Yizhen
Y
Tang
Hao
H
Sun
Xiujuan
X
Jia
Xiumei
X
Pan
Rongshun
R
Wang