Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals

The hydrogen abstraction reaction of CF2HCOOCH3 + OH has been studied theoretically by a dual-level direct dynamics method. The geometries and frequencies of all stationary points are optimized at the M06-2X/aug-cc-pVDZ level, and the energy profile is refined with interpolated single-point energy (ISPE) by the MCG3-MPWB method. Two stable conformers of CF2HCOOCH3 are located, and for each conformer, the possible H-abstraction channels from –CH3 and –CF2H groups are taken into account. The rate constants are calculated using the improved canonical variational transition-state theory (ICVT) with the small-curvature tunneling correction (SCT) and are fitted by a three-parameter Arrhenius equation over a wide temperature range. Due to the lack of the kinetic data of these reactions, the present theoretical results are expected to be useful and reasonable to estimate the kinetic data of the reaction over a wide temperature range where no experimental value is available.