Electronic structure and detonation property prediction of pentazolate derivatives: Aminopentazole, diaminopentazole cations, azopentazole, and 1,2-diazopentazole

Abstract

In this study, various polynitrogen pentazolate derivatives: aminopentazole, diaminopentazole cations, azopentazole (N12), and 1,2-diazopentazole (N14), were designed and computed. Based on quantum chemistry calculations and wavefunction analyses, the equilibrium geometry, bond orders, atoms-in-molecules (AIM) analysis, atomic charges, electrostatic potential distribution, frontier molecular orbitals, and many indices to represent aromaticity were determined and represented. In addition, their densities, heats of formation, detonation properties, and impact sensitivities were calculated using thermodynamics methods. These polynitrogen pentazolate derivatives could exhibit high density (1.668–1.965 g·cm−3); high heat of formation (2.96–15.86 kJ·g−1); outstanding detonation performance (D: 9070–12,243 m·s−1, P: 34.8–70.0 GPa); in particular, N14 (D: 12,243 m·s−1, P: 70.0 GPa); acceptable thermostability and sensitivity (h50: 12–49 cm). The excellent energetic performance demonstrates that polynitrogen pentazolate derivatives are promising energetic materials. The synthesis of aminopentazole and diaminopentazole cations may be achieved via an amination agent and the synthesis of N12 and N14 using an oxidizing agent.