Complete basis set ab initio computational study of rearrangement and fragmentation processes in methanethiol and dimethyl sulfide radical cations decomposition

High level complete basis set ab initio computational studies of methanethiol and dimethyl sulfide radical cations were performed with the object to select the lowest possible reaction pathway in their decomposition. It was demonstrated that both of these groups of compounds have very similar decomposition paths that involve rearrangement and fragmentation of initial radical cations. The computational results of these as well as several parallel reaction pathways were discussed