Theoretical exploration of polynitrogen compounds N 6 , N 8 , N 10 , and N 6 ions based on N 3 − and cyclo -N 5 −

Polynitrogen energetic materials have become an important branch of high-energy-density materials. In this work, a thorough theoretical exploration of polynitrogen compounds N6, N8, N10, and N6 ions was conducted based on N3− and pentazolate anion (cyclo-N5−). Based on quantum chemistry calculations and wavefunction analyses, the equilibrium geometry, bond orders, atoms-in-molecules analysis, atomic charges, electrostatic potential distribution, frontier molecular orbitals, and many indices to represent aromaticity were determined and represented. In addition, their densities, heat of formation, detonation properties, and impact sensitivities were calculated using thermodynamics methods. These polynitrogen compounds could exhibit good density (1.578–1.814 g cm−3); high heat of formation (7.45–8.05 kJ g−1); excellent detonation performance (D: 9206–10413 m s−1, P: 34.8–44.7 GPa). The detonation performance demonstrates that polynitrogen compounds are promising energetic materials.