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

作者：Zhang, Xing hui^*; Fang, Ran

来源：Journal of Molecular Structure (Theochem), 2007, 805(1-3): 167-173.

DOI：10.1016/j.theochem.2006.11.003

• density functional theory
• transition-metal sulfide ion
• methanethiol conversion

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 U 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.

• 出版日期2007-3-28
• 单位兰州文理学院; 中山大学