Molecular structure of 1,2-diethyldiaziridine studied by gas electron diffraction supported by quantum chemistry calculations

Abstract The molecular structure of 1,2-diethyldiaziridine was studied by gas-phase electron diffraction (GED) and quantum chemical calculations. Best fitting to GED experiment scattering intensities was obtained for three conformer model. The experimental structural parameters of most abundant conformer of 1,2-diethyldiaziridine are following (rh1 bond lengths in A, bond angles in degrees with 3σ in parentheses): r(N–Ccycl), 1.446(4); r(N–N), 1.492(5); r(C–C), 1.528(3); r(N–Cacycl), 1.459(6); ∠NCC, 112.3(11); ∠CNC, 114.7(6). The gas phase standard enthalpy of formation of 1,2-diethyldiaziridine was calculated using Gaussian-4 theory, giving the value of 148.3±3.3 kJ/mol. 1H and 13C NMR spectra obtained in CDCl3 solution were compared with DFT predictions.