Volatile Organic Compounds such as C6H6 play a crucial role in the atmosphere.In combustion processes, the reactions of hydroxyl radicals with C6H6 are important in the overall fuel oxidation system.In the current study, mechanism and rate constants of • OH radicals with benzene (C6H6 + • OH → • C6H5 + H2O and C6H6 + • OH → C6H5OH + H) were calculated using the CCSD(T)// B3LYP/M06-2X methods and the TST/RRKM/ME models.Calculated results reveal that • C6H5 + H2O is the main product of the reaction between benzene and • OH radicals.Also, rate constants are in good agreement with the experimental data in the moderate and high temperature range (908 -1136 K).
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Tien V. Pham (2024) studied this question.
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