Quantum Chemical and Statistical Rate Theory Modeling of Isoprene Ozonolysis

Isoprene is the most abundant alkene in the troposphere. It primarily reacts with hydroxyl radicals, nitrate radicals, and ozone. Ozonolysis of isoprene is a major nighttime source of hydroxyl radicals, especially over forests. Hydroxyl radicals act as atmospheric detergents, oxidizing pollutants so they can be removed from the atmosphere through precipitation. This project aims to calculate hydroxyl radical yields from isoprene ozonolysis using energetic calculations and MultiWell simulations with RRKM theory. Key Criegee intermediates include methyl vinyl ketone oxide (MVKO), methacrolein oxide, and formaldehyde oxide. MVKO is predicted to yield the most hydroxyl radical, through favorable hydrogen shifts.