Theoretical study on the gas phase reaction of dimethyl sulfoxide with atomic chlorine in the presence of water

被引：0
|
作者：
Wen-xue Mao
Zheng-wen Long
Bo Long
Yi-bo Wang
Chao-yun Long
Shui-jie Qin
机构：
[1] Guizhou University,Department of Physics
[2] Guizhou Minzu University,College of Computer and Information Engineering
[3] Guizhou University,Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry
来源：
Structural Chemistry | 2013年 / 24卷
关键词：
Dimethyl sulfoxide; Atomic chlorine; Water;
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摘要：
We have investigated theoretically the gas phase reactions of dimethyl sulfoxide (DMSO) with atom Cl in the absence and presence of a single water molecule. The calculations of the potential energy surfaces in the water-free and water-assisted along the different channels are performed at the CCSD(T)/6-311++G(2df,2p)//MP2/6-31G(d) level. The calculated results show that energy barriers of the Hc-abstraction reaction are reduced due to one water molecule added. The computed rate constants of Hc-abstraction reaction indicate that the reaction with water is faster than the value of the naked reaction. However, Ha-abstraction reaction, path2, path3, and path4 are slower without water than hydrous channels.
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页码：383 / 392
页数：9
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