Dual-Level Direct Dynamics Studies on the Hydrogen Abstraction Reactions of CH2CH3-nXn+HBr (X=Cl, Br and n=1, 2)
Dual-Level Direct Dynamics Studies on the Hydrogen Abstraction Reactions of CH2CH3-nXn+HBr (X=Cl, Br and n=1, 2)
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CH2CH3-nXn HBr (X=Cl, Br and n=1, 2) 夺氢反应的双级直接动力学研究
DOI：
10.1071/ch11420
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发表时间：
2012-03
影响因子：
1.1
通讯作者：
Zhang, Jinglai
中科院分区：
文献类型：
--
作者：
Wang, Li;Zhao, Jianxiang;He, Hongqing;Zhang, Jinglai
The reactions of the HBr molecule with CH2CH2Cl (reaction R1), CH2CHCl2 (R2), CH2CH2Br (R3) and CH2CHBr2 (R4) are investigated by a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points were calculated at the MPW1K/6-311+G(d,p) and BMK/6-311+G(d,p) levels. To refine the reaction enthalpy and energy barrier height of each reaction, single-point energy calculations were carried out by the G2M(RCC5) method based on the geometries optimized at the above-mentioned two levels. Using the canonical variational transition state theory or the canonical variational transition state theory with the small-curvature tunneling correction, the rate constants of HBr with CH2CH2Cl (R1), CH2CHCl2 (R2), CH2CH2Br (R3), and CH2CHBr2 (R4) were calculated over a wide temperature range of 200-2000 K at the G2M(RCC5)//MPW1K/6-311+G(d,p) level. The effect of chlorine or bromine substitution on the ethyl radical reactivity is discussed. Finally, the total rate constants are fitted by two models, i.e. three-parameter and four-parameter expressions.
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影响因子：
2.9
作者：
Dobis, O;Benson, SW
通讯作者：
Benson, SW
DOI：
--
发表时间：
2010
期刊：
--
影响因子：
--
作者：
通讯作者：
--
影响因子：
1.1
作者：
K. Wong;D. Armstrong
通讯作者：
K. Wong;D. Armstrong
DOI：
10.1039/ft9969203069
发表时间：
1996
期刊：
Journal of the Chemical Society, Faraday Transactions
影响因子：
--
作者：
J. A. Seetula
通讯作者：
J. A. Seetula
影响因子：
--
作者：
MIYOKAWA, K;TSCHUIKOWROUX, E
通讯作者：
TSCHUIKOWROUX, E