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 x 10(-13) cm(3) 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 center dot HOH radical through several competing reaction channels are discussed. Rate coefficient values of the primary oxidation products: CH2FCOOH + OH = 5.63 x 10(-14) and CH2FCHO + OH = 2.49 x 10(-12) cm(3) molecule(-1) s(-1) were reported for the first time. Regeneration of hydroxyl radical (OH) from the degradation reaction of CH2FC center dot HOH along with the ozone formation potential in the troposphere are deliberated.

Automated summary

Quantum chemical calculations were conducted to investigate the gas-phase H-abstraction reactions of CH2FCH2OH with OH radical, with a focus on reaction mechanisms and rate coefficients. The results highlight the significance of the orientation of CH2FCH2OH on its reactivity, while also reporting its atmospheric lifetime and Global Warming Potential, as well as discussing several competing reaction pathways.