Competing E2 and SN2 Mechanisms for the F- + CH3CH2I Reaction.

  title={Competing E2 and SN2 Mechanisms for the F- + CH3CH2I Reaction.},
  author={Li Yang and Jiaxu Zhang and Jing Xie and Xinyou Ma and Linyao Zhang and Chenyang Zhao and William L. Hase},
  journal={The journal of physical chemistry. A},
  volume={121 5},
Anti-E2, syn-E2, inv-, and ret-SN2 reaction channels for the gas-phase reaction of F- + CH3CH2I were characterized with a variety of electronic structure calculations. Geometrical analysis confirmed synchronous E2-type transition states for the elimination of the current reaction, instead of nonconcerted processes through E1cb-like and E1-like mechanisms. Importantly, the controversy concerning the reactant complex for anti-E2 and inv-SN2 paths has been clarified in the present work. A positive… CONTINUE READING