Inversion of the nitrogen atom in the aziridine ring. Calculation of 1-ethylideneaminoaziridine by the CNDO/2 method

It is shown that in the ground state of the 1-ethylideneaminoaziridine molecule there is virtually no conjugation of its unshared pair of electrons with the electrons of the N=C bond in the case of a pyramidal structure of the inversion center. A potential surface map was constructed for the conformational transitions due to the possibility of inversion of the nitrogen atom of the heteroring and rotation about the N-N bond. The equivalence of the vicinal protons of the heteroring that is observed in the PMR spectra of the hydrazone derivatives of 1-aminoaziridine is explained.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 4, pp. 480–482, April, 1978.