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

The potential energy surfaces for the degradation mechanism of OH-initiated allyl alcohol oxidation in the atmosphere have been investigated in detail using QCISD(T)/6-311++G(d,p)//MP2(full)/6-311++G(d,p)+ZPE × 0.95 level of theory for the first time. The theoretical results indicate that the initial OH additions to the double bond will be more feasible than the H abstraction reactions. Two initial formed OH radical adducts IM1 and IM2 will prefer to react with O2 and NO rather than undergo its self isomerization and dissociation reactions. Our calculational investigations suggest that the major products for the title reaction in the atmosphere are HCHO + CH2OHCHO, and the minor product is CH2CHCHO, which all agree well with the available experimental results.