Theoretical study on the atmospheric oxidation reaction of 2-furanaldehyde initiated by NO3 radicals.

Graphical abstract Highlights • The atmospheric oxidation mechanism of 2-furanaldehyde with NO 3 was investigated. • Nitrate esters and furanones are the main products of 2-furanaldehyde with NO 3. • The reactions of 2-furanaldehyde with NO 3 radicals can be a source of OH radicals. • We calculated the rate constants of 2-furanaldehyde with NO 3 at 298 K and 1 atm. • The lifetime of 2-furanaldehyde with NO 3 radicals is estimated to be 0.53 h. Abstract 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 NO 3 in gas phase was investigated by quantum chemical calculations. The overall rate constant for trans -2-furanaldehyde initiated by NO 3 is 1.04 × 10−12 cm3 molecule−1 s−1 at 298 K and 1 atm. The atmospheric lifetime of 2-furanaldehyde with NO 3 is estimated to be 0.53 h. This study indicates that the night-time reactions of 2-furanaldehyde with NO 3 could contribute to the oxidative capacity of the atmosphere, secondary organic aerosol formation and new particle formation. [ABSTRACT FROM AUTHOR]