Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC•HOH radical and ozone formation potential

Quantum chemical calculations on the gas-phase H-abstraction reactions of CH2FCH2OH with OH radical were performed using the CCSD(T)//M06-2X/Aug-cc-pVTZ method. The rate coefficients were evaluated using the VTST−ISPE method incorporating small curvature tunnelling (SCT) correction. The orientation of F and –OH groups plays a major role in the reactivity of the CH2FCH2OH compound. The calculated rate coefficient k(CH2FCH2OH + OH) = 6.73 × 10−13 cm3 molecule−1 s−1 at 298K is in close agreement with the reported experimental result. Atmospheric lifetime and Global Warming Potential at a 100-year time horizon of CH2FCH2OH are reported. Atmospheric loss processes of CH2FC•HOH radical through several competing reaction channels are discussed. Rate coefficient values of the primary oxidation products: CH2FCOOH + OH = 5.63 × 10−14 and CH2FCHO + OH = 2.49 × 10−12 cm3 molecule−1 s−1 were reported for the first time. Regeneration of hydroxyl radical (OH) from the degradation reaction of CH2FC•HOH along with the ozone formation potential in the troposphere are deliberated. [Display omitted]