Comment on “Atmospheric chemistry of oxazole: the mechanism and kinetic studies on oxidation reaction initiated by OH radicals” by A. Shiroudi, M. A. Abdel-Rahman, A. M. El-Nahas and M. Altarawneh, New J. Chem., 2021, 45, 2237

Abstract

In this short communication, we resolve the large discrepancy (∼750 times) in the rate constants between computational and experimental studies for the atmospheric oxidation reaction of oxazole initiated by OH radicals. This achievement is due to the use of the rigorous stochastic Rice–Ramsperger–Kassel–Marcus based master equation (RRKM-ME) rate model, which allows mimicking the dynamics of the title reaction without introducing any assumption (e.g., fast pre-equilibrium between the reactants and van der Waals pre-reactive complex). The model shows a large tunneling contribution at low temperatures and the minor role of the hindered internal rotation treatment. Detailed mechanistic insights (e.g., the NTC behaviors) are also revealed to advance related applications of the title system.