Theoretical calculations of product percentage yields for the thermal decomposition of 2-chloro-1,1-difluoroethane

Theoretical calculations of the product percentage yields for the thermal decomposition of CHF2CH2Cl are consistent with the experimental percentage product yields supporting the proposal that the unexpected formation of 1,2-difluoroethene can be explained by a 1,2-FCl interchange converting CHF2CH2Cl into CHFClCH2F, which then undergoes a 2,1-HCl elimination. Thermal activation rate constants and threshold energy barriers for dominant reactions in this system were calculated. Theoretical product percentage yields varied greatly because different basis sets produced a wide range of threshold energy barriers, but the computational results were generally consistent with a recent experimental report.