Conformers of CHF2CF2OCHF2 are identified, and the kinetics of its reaction with Cl atoms and final atmospheric degradation products are studied to assess atmospheric impact.

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A dual-level direct dynamics technique is used to explore the kinetic properties of the reaction of Cl atoms with methoxyflurane (CH 3 OCF 2 CHCl 2 ). The energy profiles of two reaction channels of the two conformers are refined with the interpolated single-point energies (ISPE) method at the CCSD(T)/M06-2X level. The canonical variational transition state theory (CVT) with a small-curvature tunneling (SCT) correction is used to assess the rate coefficients over a wide temperature range (250-500 K) in order to get accurate results. At a temperature of 296 K, the calculated CVT/SCT rate coefficient k Cl = 2.71 × 10 −13 cm 3 molecule −1 s −1 is found to be in reasonably good agreement with the experimental result. Our calculations demonstrate that CH 3 OCF 2 CHCl 2 + Cl → CH 2 OCF 2 CHCl 2 + HCl (R1) reaction is the key pathway and a prominent conduit for CH 3 OCF 2 CHCl 2 degradation in the troposphere. The atmospheric loss of C • H 2 OCF 2 CHCl 2 and CH 3 OCF 2 C • Cl 2 radicals are discussed. The rate coefficient value of the oxidation of the primary product HC(O)OCF 2 CHCl 2 with the Cl atoms is 1.8 × 10 −14 cm 3 molecule −1 s −1 , and for the first time, the rate coefficient of HC(O)OCF 2 CHCl 2 + OH reaction has also been reported here.