ELECTRONIC STRUCTURE AND CONFORMATIONAL PROPERTIES OF THE AMIDE LINKAGE PART 3. Conformational properties and molecular structure of 1,1'-carbonylbisaziridine determined by MNDO calculations and X-ray diffraction

Article abstract of DOI:10.1016/0022-2860(85)85099-7

The conformational properties of 1,1'-carbonylbisaziridine (2) have been studied by MNDO calculations.A structure with C₂-symmetry has been found as the most stable conformer.C_2v-structures correspond to conformers of higher energy.The X-ray structure analysis confirmed the theoretical results.The following structural parameters have been found: C=O 1.211(2), C-N 1.389(1), N-C(ring) 1.455(2) and 1.460(2), C-C 1.485(2) Angstroem, O-C-N 123.5(1), C-N-C(ring) 120.2(1) and 121.6(1) deg, torsional angle φ = 83.8(1) deg.Substituent effects on the structure of the aziridine ring are discussed.