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

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 1 H and 13 C NMR spectro-scopy, it was shown that in a CDCl 3 solution under normal conditions on the NMR time scale, the molecule exists only as one conformer. The enthalpy of formation Δ f H 0 298 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 .