부산대학교 도서관

Volatile organic compounds (VOCs) react with atmospheric OH, NO3, and O3 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.