Ramberg-Bäckland reaction of α-chloromethyl methyl sulfone: A DFT study

The mechanisms of decomposition of α-chloromethyl methyl sulfone (CH2ClSO2CH3) uncatalyzed and catalyzed by hydroxide ion have been studied by using the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level. The computational results indicate that the decomposition of α-chloromethyl methyl sulfone uncatalyzed is with two steps, and catalyzed by hydroxide ion is via three steps. The computational results show that the decomposition of α-chloromethyl methyl sulfone catalyzed by hydroxide ion namely Ramberg-Bäckland reaction is much easier.