Polynitro
compounds exhibit high density and good oxygen balance,
which are desirable for energetic material applications, but their
syntheses are often very challenging. Now, the design and syntheses
of a new three-dimensional (3D) energetic metal–organic framework
(EMOF) and high-energy-density materials (HEDMs) with good thermal
stabilities and detonation properties based on a polynitro pyrazole
are reported. Dipotassium 3,5-bis(dinitromethyl)-4-nitro-1H-pyrazole (5) exhibits a 3D EMOF structure
with good thermal stability (202 °C), a high density of 2.15
g cm–3 at 100 K (2.10 g cm–3 at
298 K) in combination with superior detonation performance (D
v = 7965 m s–1, P = 29.3 GPa). Dihydrazinium 3,5-bis(dinitromethyl)-4-nitro-1H-pyrazole (7) exhibits a good density of 1.88
g cm–3 at 100 K (1.83 g cm–3 at
298 K) and superior thermal stability (218 °C), owing to the
presence of 3D hydrogen-bonding networks. Its detonation velocity
(8931 m s–1) and detonation pressure (35.9 GPa)
are considerably superior to those of 1,3,5-trinitro-1,3,5-triazine
(RDX). The results highlight the syntheses of a 3D EMOF (5) and HEDM (7) with five nitro groups as potential energetic
materials.