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Theoretical Study on the Reaction of p ‐Cymene with Ozone
Author(s) -
Park Jiho,
Kim Hahkjoon
Publication year - 2021
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.12294
Subject(s) - ozonolysis , chemistry , ozone , volatility (finance) , photochemistry , reaction mechanism , density functional theory , computational chemistry , environmental chemistry , organic chemistry , financial economics , economics , catalysis
Volatile organic compounds (VOCs) react with atmospheric OH, NO 3 , 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.