Nitropyrazoles (review)

A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides

“…Pyrazole, P1, P2, P3, P7, P8, P9, P12, P13, P15, P17, P19, P20, P21, and P22 were packed in P2 1 /c, P5, P6, P10, P11, P16, and P18 in Pna2 1 , P4 and P23 in Pbca, P14 in P2 1 2 1 2 1 space groups with crystal densities 2.106-2.340 g/cm 3 . The highest and lowest densities are 2.106 g/cm 3 (P9) and 2.106 g/ cm 3 (P15) among the dintropyrazole-2-oxides. The increased densities are presumably due to the intramolecular hydrogen bonds as well as the layered structures in the crystal lattice.…”

“…The calculated densities of pyrazole, ONC and CL-20 computed from the B3LYP/augcc-pVDZ level are 1.242, 2.054 and 2.075 g/cm 3 that are comparable with the experimental values of 1.220, 1.979 and 2.042 g/cm 3 [29][30][31]. Pyrazole, P1, P2, P3, P7, P8, P9, P12, P13, P15, P17, P19, P20, P21, and P22 were packed in P2 1 /c, P5, P6, P10, P11, P16, and P18 in Pna2 1 , P4 and P23 in Pbca, P14 in P2 1 2 1 2 1 space groups with crystal densities 2.106-2.340 g/cm 3 . The highest and lowest densities are 2.106 g/cm 3 (P9) and 2.106 g/ cm 3 (P15) among the dintropyrazole-2-oxides.…”

“…where P is the detonation pressure in GPa, D is the detonation velocity in km/s, N is the number moles of gaseous detonation products per gram of explosive, M is the average molecular weight of the gaseous products, Q is the energy of explosion in kcal/g of explosive and q is the density in g/cm 3 . The oxygen balance (X) is related to Q, D, and P, detonation products and stability/or sensitivity.…”

“…The crystal structures of the model compounds P3, P4, P6, P7, P14, and P15 are presented in Figure 2. The error in the calculated densities for these aromatic compounds are expected to be less than 0.03 g/ cm 3 and thus known to be fairly good to calculate performance properties [9,[32][33][34][35].…”

“…Introduction S ynthesis and development of pyrazole based explosives due to their promising heat of formation, good thermal stability, high density and better performance properties is of current interest to explosives chemists [1][2][3][4][5][6][7]. 4-Amino-3,5-dinitro-1H-pyrazole (LLM-116) is known with the decomposition point 178 C and exhibits highest density 1.90 g/cm 3 in the five-membered heterocyclic compounds [8]. 3,4,5-Trinitro-1H-pyrazole (TNP) is nonhygroscopic, weakly acidic, insensitive and exceptionally stable all C-nitrated compound [9][10][11][12][13][14].…”