A neutral gas phase mechanism for the reaction of methanol with dimethylphosphinic fluoride

A neutral gas phase reaction pathway for the reaction of methanol with dimethylphosphinic fluoride is presented. This reaction pathway occurs via a proton transfer from methanol to the fluorine leaving group through the phosphinyl oxygen. Gas phase ab initio level calculations at the RHF/6-31G(d), RHF/6-31G(d,p), B3LYP/6-31+G(2d), and B3LYP/6-311++G(2d,p) level of theories were used to follow the complete pathway for this reaction. A 41.2 and a 30.9 kcal/mol gas phase energy barrier was determined for both the RHF/6-31G(d,p) and B3LYP/6-311++G(2d,p) levels of theory, respectively.