Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide

Abstract

The cycloaddition reaction mechanism between interstellar molecules ketenimine and HCN has been investigated employing the second-order M?ller-Plesset perturbation theory (MP2) method in order to better understand the reactivity of nitrogenous cumulene ketenimine with carbon-nitrogen triple bond compound HCN. Geometry optimizations and vibrational analyses have been performed for the stationary points on the potential energy surfaces of the system. The calculated results show that it can be produced the five-membered cyclic carbene intermediates through pericyclic reaction processes between ketenimine and HCN. Through the following H-transfer processes, carbene intermediates can isomerize to the pyrazole and imidazole compounds, respectively. The present study is helpful to understand the formation of prebiotic species in interstellar space.