A density functional theory study of methane to methanethiol conversion by first-row transition-metal sulfide ion: MnS+

A computational study of methane to methanethiol Conversion by first-row transition-metal sulfide ion reactions of MnS+ with CH4 is presented. The reaction proceeds through two competing pathways: pathway A via intermediate formation of CH3MnSH+ (IM2). The second pathway, which leads to the insertion isomer HMnSCH3+ (IM4). Both pathway barriers to reactions become systematically lower as quintet state system(47.52 and 67.66 kJ mol−1 for pathway A and pathway B, respectively). In contrast, the reaction barriers for septet state via both pathway remain high (>125 kJ mol−1). Mn+ and MnSH+ are formed as major ionic products in the reaction of MnS+ with CH4, The computational results are briefly compared to other reactions and related species.