Dancing with Radicals: A Computational Investigation of the Vinyl + Nitrogen Dioxide Reaction

The reaction between hydrocarbon radicals and nitrogen oxides plays a crucial role in atmospheric and combustion chemistry, influencing pollutant formation and oxidation pathways. Of fundamental interest is the reaction between vinyl radicals (C2H3) and nitrogen dioxide (NO2), where uncertainties remain about the existence of particular transition states, the number and geometries of nitrite conformers, and the energetic barriers to decomposition pathways. This study employs computational chemistry to identify the structures and energies of stable intermediates and transition states on the reaction landscape, refining previous work on this reaction and expanding mechanistic understanding. As a next step, we aim to calculate the rate constants for the vinyl + NO2 reaction using master equation modeling, providing kinetic insights that can inform future experimental studies.