Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC⁺ and H₂O+HOC⁺ and analogous deuterated reactions

Ab initio molecular potential energy surfaces were constructed and carried out classical trajectory simulations to study proton rearrangement, proton abstraction, and proton exchange in the reaction HF+HOC⁺ and H₂O+HOC⁺, and analogous deuterated reactions. The trajectory study hows that abstraction was the overwhelmingly dominant process in both systems, even though rearrangement to form the formyl cation was the energetically favored product in the case of HF+HOC⁺ collisions. It might be inferred that entropic factors were dominant over enthalpic factors.