Computational studies on the mechanism and kinetics of Cl reaction with C2H5I.
The dual-level direct kinetics method has been used to investigate the multichannel reactions of C(2)H(5)I + Cl. Three hydrogen abstraction channels and one displacement process are found for the title reaction. The calculation indicates that the hydrogen abstraction from -CH(2)- group is the dominant reaction channel, and the displacement process may be negligible because of the high barrier. The rate constants for individual reaction channels are calculated by the improved canonical variational transition-state theory with small-curvature tunneling correction over the temperature range of 220-1500 K. Our results show that the tunneling correction plays an important role in the rate constant calculation in the low-temperature range. Agreement between the calculated and experimental data available is good. The Arrhenius expression k(T) = 2.33 x 10(-16) T(1.83) exp(-185.01/T) over a wide temperature range is obtained. Furthermore, the kinetic isotope effects for the reaction C(2)H(5)I + Cl are estimated so as to provide theoretical estimation for future laboratory investigation.
Jia
Xiu-Juan
XJ
Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, People's Republic of China.
Liu
You-Jun
YJ
Sun
Jing-Yu
JY
Sun
Hao
H
Wang
Fang
F
Su
Zhong-Min
ZM
Pan
Xiu-Mei
XM
Wang
Rong-Shun
RS