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.