Theoretical mechanistic study of OH-initiated atmospheric oxidation reaction of allyl alcohol in the presence of O2 and NO

► Initial OH additions to the double bond will be the dominant pathways. ► The main products from allyl alcohol + OH are HCHO + CH3CHOH (P10). ► The main products of allyl alcohol + OH in the atmosphere are HCHO + CH2OHCHO. ► The minor product of allyl alcohol + OH in the atmosphere is CH2CHCHO.