The sulfur cycle has been extensively studied for years, but there are still many new species being released into the atmosphere that contribute to new mechanisms. Dimethyl sulfide (DMS) oxidation is responsible for the formation of many products including SO42- and CH3SO3H (MSA), among others. In this research we investigate the formation of methane sulfonic acid (MSA) from the reaction of OH radical and methyl sulfinic acid (MSIA). The reaction happens via a two step mechanism involving OH radicals. The first step is a hydrogen abstraction reaction which is followed by an OH addition. We performed ab initio computations for both processes and their corresponding transition states at the B3LYP/aug-cc-pVTZ level of theory. We found activation energies of -14.6 kJ/mol for the hydrogen abstraction and 154.1 kJ/mol for the addition of OH. Frequency computations and intrinsic reaction coordinates confirmed the existence of the transition states.

Theoretical study of the formation of CH3SO3H from the reaction of CH3SO2H and OH radical

253rd National Meeting (2017)

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