Theoretical study on the gas phase reaction of dimethyl sulfoxide with atomic chlorine in the presence of water |
| |
Authors: | Wen-xue Mao Zheng-wen Long Bo Long Yi-bo Wang Chao-yun Long Shui-jie Qin |
| |
Institution: | 1. Department of Physics, Guizhou University, Guiyang, 550025, China 2. College of Computer and Information Engineering, Guizhou Minzu University, Guiyang, 550025, China 3. Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, Guiyang, 550025, China
|
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|