Chemical Physics Letters, Vol.722, 50-57, 2019
Theoretical study on the atmospheric oxidation reaction of 2-furanaldehyde initiated by NO3 radicals
Furanaldehydes have raised environmental attention due to their large emission and high potential to generate secondary organic aerosol. In this study, the removal process of 2-furanaldehyde initiated by NO3 in gas phase was investigated by quantum chemical calculations. The overall rate constant for trans-2-furanaldehyde initiated by NO3 is 1.04x10(-12) cm(3) molecule(-1) s(-1) at 298 K and 1 atm. The atmospheric lifetime of 2-furanaldehyde with NO3 is estimated to be 0.53 h. This study indicates that the night-time reactions of 2-furanaldehyde with NO3 could contribute to the oxidative capacity of the atmosphere, secondary organic aerosol formation and new particle formation.