Alkoxy radicals are important intermediates during the atmospheric photooxidation of organic compounds. Alkoxy radical (RO�) + O2 reactions are crucial because they occur in the atmosphere in competition with other reactions, and RO� + O2 reactions are often used as reference reactions in the relative rate studies of alkoxy radical kinetics. The reaction of methoxy radical (CH3O�) with O2, as a prototype, has been studied experimentally at room temperatures and above. However, its mechanism has not been fully-understood yet. Previous theoretical studies rejected the idea of an ROOO� intermediate. In this work, we studied the direct hydrogen-abstraction channels using several density functionals, coupled cluster, and multi-configurational self-consistent field methods. The rate constant and the deuterium kinetic isotope effect of this reaction will be compared to experimental results and more work will be done towards the reaction of other alkoxy radical reacting with O2.

Kinetics of methoxy radical reacting with O<sub>2</sub> and its deuterium kinetic isotope effects

244th National Meeting (2012)

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Kinetics of methoxy radical reacting with O2 and its deuterium kinetic isotope effects

Kinetics of methoxy radical reacting with O₂ and its deuterium kinetic isotope effects