Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations

Abstract

For the first time, the equilibrium molecular structure and conformational composition (6 to 8 conformers) of 1,2,3-triethyl-diaziridine in the gas phase were determined by gas-phase electron diffraction. Using 1D and 2D 1H and 13C NMR spectro-scopy, it was shown that in a CDCl3 solution under normal conditions on the NMR time scale, the molecule exists only as one conformer. The enthalpy of formation ΔfH0298 of the studied molecule in the gas phase was calculated by the method of atomization reactions and is equal to 92.2 ± 1.7 kJ mol−1.