Experimental detection of the diamino-pentazolium cation and theoretical exploration of derived high energy materials

In this work, we realized the detection of diamino-pentazolium cation (DAPZ + ) in the reaction solution experimentally and proved it to be meta-diamino-pentazole based on the transition state theory. Quantum chemical methods were used to predict its spectral properties, charge distribution, stability and aromaticity. Considering that DAPZ + has excellent detonation properties, it was further explored by assembling it with N 5 − , N 3 − and C(NO 2 ) 3 − anions, respectively. The results show a strong interaction between DAPZ + and the three anions, which will have a positive effect on its stability. Thanks to the high enthalpy of formation and density, the calculated detonation properties of the three systems are exciting, especially [DAPZ + ][N 5 − ] ( D : 10,016 m·s −1 ; P : 37.94 GPa), whose actual detonation velocity may very likely exceed CL-20 ( D : 9773 m·s −1 ). There is no doubt that this work will become the precursor for the theoretical exploration of new polynitrogen ionic compounds.