A relative energy gradient (REG) study of the nitrogen inversion in N-substituted aziridines

A computational study of the nitrogen inversion in four N-derivatives of aziridine was carried out using the M06-2X functional. The Interactive Quantum Atom (IQA) and the Relative Energy Gradient (REG) methods were used to identify the energy term explains the energy barrier, that is, which atom and which energy type. In all four cases the REG analysis shows that the nitrogen inversion is dominated by the steric destabilization of N (E-intra(N)). REG also shows that the electrostatic energy between C and N (V-cl(N-C)) opposes the barrier the most.