Atmospheric Degradation of 3-Methoxy-1-propanol by Reaction with Hydroxyl Radicals and Chlorine Atoms

Abstract

The BH&HLYP/6-311++G(d,p) level of theory has been employed to investigate the degradation of 3-methoxy-1-propanol (3M1POL) initiated by HO• radicals. Additionally, the CCSD(T)/6-311++G(d,p) method is used to recalculate the single-point energies for each stationary point. For the reaction of 3M1POL + Cl•, the potential energy surface profile has been constructed at the CCSD(T)/cc-pVTZ// MP2/6-311++G(d,p) + 0.95 × ZPE level of theory. The results reveal that the abstractions at three −CH 2 − groups of 3M1POL play an important role in the oxidation mechanisms of 3M1POL with HO• radicals and Cl• atoms, yielding three intermediates: