Improving the Stability of Trinitramide by Chemical Substitution: N(NF ₂ ) ₃ has Higher Stability and Excellent Propulsion Performance

The potential for improving the stability of trinitramide (N(NO2)3) by chemical substitution NO2 group has been investigated using Kohn-Sham density functional theory [M06-2X/6-31+G(d,p)] and ab initio quantum chemistry [CBS-QB3]. Monosubstituted analogs are generally found to have a decreased N-NO2 bond dissociation enthalpy (BDE) because increased stabilization N(NO2)X radical intermediate resulting from cleavage. This is particularly apparent N(NO2)2NH2, which BDE only 54 kJ/mol. Instead it shown that TNA can be significantly improved substituting all three NF2 group. molecule, N(NF2)3, N?N 138 kJ/mol, 17 kJ/mol higher than N(NO2)3. In contrast N(NO2)3, there no indications N(NF2)3 reduced in polar solvents. Condensed phase properties estimated based on surface electrostatic calculations, liquid approximate temperature range 170–290 K its nonpolar character. performance propellant formulations with fuels rich hydrogen and/or aluminum investigated. propellants outperform standard oxidizers up 20 % specific impulse 100 impulse. Compositions HMX detonation CL-20.