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

Abstract

Classical simulations of the reactions of HF and H2O with HOC+ have been carried out on interpolated ab initio potential energy surfaces. Rearrangement (X+HOC+→OCH++X), abstraction (X+HOC+→XH++OC), (X=HF or H2O), exchange (e.g., DY+HOC+→HY+DOC+), and exchange-rearrangement (e.g., DY+HOC+→OCD++YH) (Y=F or HO or DO) reactions are observed. However, the abstraction reaction is dominant for both the HF+HOC+ and H2O+HOC+ systems.