Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms
- 作者：Li Wang ; Jing-yao Liu ; Su-qin Wan ; Ze-sheng Li
- 关键词：Gadd45b ; MKK7 ; dimerization ; protein-protein interaction ; oligomerization
- 刊名：Chemical Physics Letters
- 出版年：2008
- 期刊代码：7_00092614
- 类别：ph
- 出版时间：31 March 2008
- 卷：455
- 期：1-3
- 页码：20-25
- 文件大小：209 K
摘要
The mechanism of the multi-channel reaction H + CH3CH2Br is studied by QCISD(T)/6-311+G(2df, 2p)//BH&H-LYP/6-311G(d, p) level. The rate constants are evaluated using canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a range of temperatures 220–2000 K. The calculations show that in the four reaction channels, i.e., bromine-, 
-hydrogen and two β-hydrogen abstractions, the bromine abstraction channel is most prominent and hydrogen abstraction channels appear to be probable only at high temperatures. Agreement between theory and experiment is good.
-hydrogen and two β-hydrogen abstractions, the bromine abstraction channel is most prominent and hydrogen abstraction channels appear to be probable only at high temperatures. Agreement between theory and experiment is good.