Atmospheric reaction of OH radicals with 2-methyl-3-buten-2-ol (MBO): Quantum chemical investigation on the reaction mechanism

► Addition pathways are predominant in the initial steps of OH + MBO. ► CH2OHCHO(P9) + CH3COCH3(P10) are major products of OH + MBO reaction in the atmosphere. ► Our theoretical prediction is in good agreement with experimental result.