THEORETICAL CONFORMATIONAL ANALYSIS .3. NITROGEN INVERSION - AN AB INITIO SCF-LCAO-MO STUDY OF AZIRIDINE AND OXAZIRIDINE

An ab initio SCF-LCAO-MO study of nitrogen inversion in aziridine and in oxaziridine has been performed. - Barriers to nitrogen inversion of 18.3 and 32.4 kcal/mole have been found for aziridine and for oxaziridine respectively. These barriers, as well as other molecular properties (geometry, dipole moment, ionization potentials), are in satisfactory agreement with the experimental values. - The ab initio SCF-LCAO-MO theory seems to provide an adequate description of the inversion process, of the physical origin of the inversion barrier and of the factors affecting it. © 1969 Springer-Verlag.