A theoretical study on the mechanism of the reaction between azacyclopropenylidene and oxirane

The reaction mechanism between azacyclopropenylidene and oxirane was systematically investigated employing the second-order Moller-Plesset perturbation theory (MP2) method to understand better the reactivity of azacyclopropenylidene with the three-membered ring compound oxirane. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface were calculated. The energies of all the species were also further corrected by CCSD(T)/6-311+G* single-point calculations. The calculational results showed that there are two possible reaction pathways. From the kinetic viewpoint, the first pathway is primary. From the viewpoint of thermodynamics, the second dominates.