Loss of hydrogen fluoride from C2H2F3O+. A theoretical study of a reaction mechanism

The hydrogen fluoride loss reaction channels from C2H2F3O+ have been studied by ab initio quantum chemical means at the MP2/6–31G∗//HP/6–31G∗ + ZPE level of theory. The composite metastable peak observed in the mass spectrum has been explained by two reaction channels, having nearly equal activation energy barriers, but different product stabilities in accordance with the different kinetic energy release concluded from earlier mass spectrometric studies.