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.