The reaction mechanism between propadienylidene and methyleneimine was systematically investigated employing the second-order Møller–Plesset perturbation theory (MP2) method with the 6 – 31 + G* basis set. Geometry optimization, vibrational analysis, and energy property of the involved stationary points on the potential energy surface were calculated. The energies of the different species were corrected by single point energy calculations at the CCSD (T) // MP2 / 6 – 31 + G* level. From the surface energy profile, one important initial intermediate characterized by a 3-membered ring structure was located via a transition state firstly |
