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(N)). REG also shows that the electrostatic energy between C and N (V(N-C)) opposes the barrier the most.

This work was carried out with financial support from the Ministerio de Ciencia, Innovación y Universidades of Spain (Project No. PGC2018-094644-B-C22) and Comunidad Autónoma de Madrid (P2018/EMT-4329 AIRTEC-CM) and EPRSC (Established Career Fellowship, grant EP/K005472). Thanks are also given to the CTI (CSIC) for their continued computational support.