Theoretical Study on the Reaction of p-Cymene with Ozone

Volatile organic compounds (VOCs) react with atmospheric OH, NO3, and O-3 to form compounds having lower volatility, contributing to secondary organic aerosols (SOAs). Consequently, characterizing the reaction intermediate for this reaction is essential for modeling the formation of SOAs. Herein, we proposed a mechanism for the ozonolysis of p-cymene and calculated the energies of the intermediates generated during each step by density functional theory (DFT). According to our calculation, high-energy biradicals were produced in the ozonolysis of p-cymene, which plays an important role in the formation of SOAs, thereby affecting the climate and air quality.