Static and dynamic reaction pathways involved in the reaction of O− and CH3F

The static and dynamic reaction pathways involved in the reaction between O− and CH3F have been investigated. A special attention has been paid to the SN2 reaction channel, that the intrinsic reaction coordinate (IRC) calculation, one-dimensional relaxed potential energy scan, and Born-Oppenheimer molecular dynamics (BOMD) simulations have been performed, respectively. Both the forward IRC calculation and the relaxed potential energy scan from the [O⋯CH3⋯F]− barrier show that the static reaction products are HF and CH2O−. However, the BOMD simulations initiated at this SN2 barrier reveal two major dynamic reaction processes, which correspond to the products of HF + CH2O− and the SN2 reaction products of F− + CH3O, respectively. Although only 104 dynamic trajectories are calculated, the HF + CH2O− production channel seems to be more dominant than the SN2 pathway. However, the electron detachment process of CH2O− potentially causes its vanishing in experiments as an anionic product.