Abstract:The reaction mechanism between azacyclopropenylidene and oxirane was systematically investigated employing the second-order Møller-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 singl… Show more
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