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

Abstract

This work presents a detailed theoretical study of the CHF 2 OCH 2 CF 2 CHF 2 + OH reaction and its atmospheric implications. Twelve conformers of CHF 2 OCH 2 CF 2 CHF 2 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 cm 3 molecule −1 s −1 is very close to the experimental result. This work investigates the ozone formation potential (OFP) and atmospheric degradation pathways of CHF 2 OCH 2 CF 2 CHF 2 .