Theoretical study on the structure and properties of energetic salts with catenated N11 cation

The salt with catenated N11 cation (N11), which has the longest nitrogen chain, was synthesized. N11 is a low-sensitivity cation with comparatively poor detonation performance because of its low density. To create energetic salts, we have designed 40 anions and paired them with N11. We computed the densities, HOFs, and detonation performance of these salts using density functional theory (DFT) and volume-based thermodynamics (VBT). We discovered that all of these salts have excellent detonation qualities and high densities. Specifically, salts A1 (ρ = 1.851 g cm⁻³, D = 8.76 km s⁻¹ and P = 34.62 GPa) and salt B1 (ρ = 1.850 g cm⁻³, D = 8.78 km s⁻¹ and P = 34.75 GPa) exhibit good detonation characteristics. Furthermore, we computed the deprotonation energy of both these anions and twelve other anions that have been synthesized experimentally. It was discovered that the deprotonation energies of every anion we created were less than the highest value of twelve anions that were synthesized experimentally. It provides a theoretical framework for the synthesis of energetic salts by demonstrating that every anion we designed is a feasible one.