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

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.