Diatomic radical-molecule reactions CNÂ +Â HONO: Mechanistic study

The reaction of CN with HONO is explored theoretically using coupled cluster and Møller-Plesset perturbation theory. Various possible reaction pathways including the H-abstraction reactions and addition-isomerization-elimination reactions are considered. Because the rate-determining barrier in the most feasible pathway lies −4.92/−30.58 kcal/mol (ΔE‡/ΔG‡) lower than reactants, the reaction is expected to be very rapid. Based on the analysis of the temperature influence of the reaction mechanism, we expect that the actual reaction mechanism may vary with experimental conditions. We expect this contribution can lead us to deeply understand the mechanism of the title reaction.