Cyclic diamines as potential high energy materials. Thermochemical properties of diaziridine, 1,2-diazetidine, and 1,3-diazetidine

As part of a series of investigations into unusual molecules of potential application to high-energy materials, we performed a series of calculations to determine the optimized structures, vibrational frequencies, and fundamental thermodynamic properties of three saturated cyclic molecules that have two nitrogen atoms: diaziridine 1,2-diazetidine and 1,3-diazetidine G2, G3, and two complete basis set methods were used.