Reactions of Anthropogenic Gas CHF₂OCH₂CF₂CHF₂ (HFE-356pcf3): Climatic Influences and Formation of Carbonyl Intermediates

This work presents a detailed theoretical study of the CHF2OCH2CF2CHF2 + OH reaction and its atmospheric implications. Twelve conformers of CHF2OCH2CF2CHF2 have been identified, and the three lowest energy conformers below 4.184 kJ mol–1 were considered in this work. The rate coefficient is calculated using the DFT-based M06-2X/6-311++g(d,p) method combined with canonical transition state theory (CTST) and variable reaction coordinates–variational transition state theory (VRC-VTST). At 298 K, our calculated rate coefficient of 2.96 × 10–14 cm3 molecule–1 s–1 is very close to the experimental result. This work investigates the ozone formation potential (OFP) and atmospheric degradation pathways of CHF2OCH2CF2CHF2.