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, N and C(NO) 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] (D: 10,016 m·s; P: 37.94 GPa), whose actual detonation velocity may very likely exceed CL-20 (D: 9773 m·s). There is no doubt that this work will become the precursor for the theoretical exploration of new polynitrogen ionic compounds.