Construction of High-Performance Energetic MOFs: C₄N₈O₄^2– and C₃N₄O₄^2– with Their Derivatives, Compared with Their Energetic Salts

Abstract

A promising strategy for handling the inherent contradiction of energetic materials (EMs, energy vs stability) of energetic metal–organic frameworks and energetic salts is proposed. A series of novel high-performance EMs, energetic metal–organic frameworks of [(C4N8O4 2–)(K+)2(H2O)2], [(C3N4O4 2–)2(Cu2+)2(H2O)4], [(C4HN8O4 –)(K+)(H2O)] and [(C4HN8O4 –) (K+)(H2O)] (2–3 and 5–6) and energetic salts of 7–11, were synthesized, characterized, and fully investigated. The detailed structures and physiochemical properties of 2–3 and 5–8 were obtained by single-crystal X-ray diffraction (XRD). Differential scanning calorimetry, impact sensitivity, and friction sensitivity were measured followed by the simulation and calculation of the ΔH f, noncovalent interaction, detonation velocity and pressure, and Hirshfeld surface to evaluate the comprehensive physiochemical properties of the synthesized substances. The relationships between the thermal stabilities, mechanical sensitivities, and detonation performance with molecular structures of the compounds were fully discussed. Additionally, the reaction transition states and bond dissociation energy of nitro were simulated to investigate the reaction mechanism of the preparation and decomposition of 2 for future studies on EMs.

Increasing the Energy Limit of Single Triazole–Tetrazole: HNANTT Modified with Its Energetic Coordination Polymers, Co-Crystals, and Energetic Salts

“…Even though all ECP crystals contained crystal H 2 O in their unit cells, their packing indexes were still much higher. The packing index of NANTT-K even exceeded 90, which led to a much higher density than the other K-ECPs (Figure3c,f,i) 24,25.…”

Elevating the energetic capabilities of metal coordination compounds by incorporating nitrate anions

“…In the pursuit of innovative high-energy-density materials, the incorporation of energetic coordination compounds (ECCs) and energetic metal–organic frameworks (EMOFs) stands as a promising strategy to enhance physicochemical properties. 8–11 In recent years, there has been significant interest in the development of high-energy-density materials (HEDMs) that utilize nitrogen- and oxygen-rich heterocyclic energetic ligands in conjunction with metal complexes, metal–organic frameworks and associated coordination polymers. 12–16 In comparison with conventional energetic organic molecules, ECCs and EMOFs offer several advantages, including high density, high heat of formation, and superior thermal decomposition temperatures, coupled with impressive hardness and strength.…”

Energetic coordination compounds: self-assembled from the nitrogen-rich energetic C–C bonded pyrazoles and triazoles

“…16–19 Among all of them, pyrazoles and triazoles have emerged as interesting energetic backbones because of the various modifiable sites available, allowing them to have more functionalization, which will be appropriate for use as ligands in energetic coordination compounds. 20–22…”