Green Energetic Nitrogen-Rich Salts of 1,1'-Dinitramino-5,5'-bistetrazolate.

A series of nitrogen-rich energetic salts of 1,1'-dinitramino-5,5'-bistetrazolate (DNABT) guanidinium (1), aminoguanidinium (2), diaminoguanidinium (3), triaminoguanidinium (4), diaminouronium (5), 3,4-diamino-1,2,4-triazolium (6), and ethylenediammonium (7) was synthesized by a metathesis strategy and characterized by elemental analysis, mass spectrometry, and IR spectroscopy as well as single-crystal X-ray diffraction and differential scanning calorimetry (DSC). The natural bond orbitals (NBOs) and electrostatic potentials (ESPs) were further computed for a better understanding of the structures of the DNABT molecule. The heats of formation were calculated based on the Born-Haber energy cycle. The detonation parameters were evaluated by using the EXPLO5 program, and the sensitivities were measured according to BAM standers. These new salts exhibit highly positive heats of formation (407.0-1377.9 kJ mol ) and good thermal stabilities (180-211 °C). Most of these compounds possess detonation velocities comparable to RDX and acceptable detonation pressures. The high volumes of explosion gases of the salts 3 and 4 (921 and 933 L kg , respectively) further support their power as explosives. The enhancing performances, the fact of being free of metals, and the more moderate sensitivities than K DNABT, suggest that the salts 4 (D=8851 m s , P=29.0 GPa), 5 (D=9053 m s , P=32.3 GPa), and 6 (D=8835 m s , P=30.2 GPa) might be potential environmentally friendly energetic materials.