A promising high-energy-density material

Abstract

High-energy density materials represent a significant class of advanced materials and have been the focus of energetic materials community. The main challenge in this field is to design and synthesize energetic compounds with a highest possible density and a maximum possible chemical stability. Here we show an energetic compound, [2,2'-bi(1,3,4-oxadiazole)]-5,5'-dinitramide, is synthesized through a two-step reaction from commercially available reagents. It exhibits a surprisingly high density (1.99 g cm^-3 at 298 K), poor solubility in water and most organic solvents, decent thermal stability, a positive heat of formation and excellent detonation properties. The solid-state structural features of the synthesized compound are also investigated via X-ray diffraction and several theoretical techniques. The energetic and sensitivity properties of the explosive compound are similar to those of 2, 4, 6, 8, 10, 12-(hexanitrohexaaza)cyclododecane (CL-20), and the developed compound shows a great promise for potential applications as a high-energy density material.High energy density materials are of interest, but density is the limiting factor for many organic compounds. Here the authors show the formation of a high density energetic compound from a two-step reaction between commercially available compounds that exhibit good heat thermal stability and detonation properties.

Fig. 1

Synthesis route of ICM-101.

Fig. 2

Crystal structure of ICM-101. a Single-crystal X-ray structure of ICM-101 with labeling (thermal ellipsoid plot: 30%). b Crystal packing of ICM-101 viewing down the unit cell axis b. c The relative energies of ICM-101 as a function of the rotation of the nitro groups (R1) in comparison with the relative energies of ICM-101 tautomer (protons bond to N2/N2a) as a function of the rotation of the nitro groups (R2) and nitroamine groups (R3). The initial structure for ICM-101 and its tautomer were obtained from crystal structure or set up as planar (rotation angle equal zero), respectively

Fig. 3

Scanning electron microscope images of ICM-101. a, b ICM-101 crystals grown from DMSO. The scale bars in a and b represent 20 μm. c, d The as-synthesized powder sample. The scale bar in c represents 10 μm and the scale bar in d represents 2 μm

Fig. 4

Hirshfeld surfaces calculation of ICM-101. a Hydrogen bond interaction of Hirshfeld surfaces of ICM-101. b π-type interaction of Hirshfeld surfaces of ICM-101. c Two-dimensional fingerprint plots in the crystal stacking of ICM-101. d The individual atomic contact percentage contribution to the Hirshfeld surface

Fig. 5

Packing diagram of ICM-101. Viewed down the crystallograph from a-axis