A new green primary explosive, dipotassium 3,4-bis(3-dinitromethylfurazan-4-oxy)furazan (K 2 BDFOF), was synthesized via a four-step procedure including cyano addition, diazotization, N 2 O 5 nitration, and KI reduction. The compound was characterized by multinuclear NMR spectroscopy, IR spectroscopy, elemental analysis, DSC, TG/DTG as well as single crystal X-ray diffraction. X-ray diffraction studies reveal 10 an intriguing 3D framework structure. The central K ions are linked by dinitromethanide anions to give a 1D spiral chain with parallelogram-like repeat units, and these 1D chains are further linked by one oxygen atom in the nitro group coordinated with K ion to form a two-dimensional wave-like layer structure. Additionally the kinetic parameters of the exothermic process for K 2 BDFOF were studied by Kissinger's and Ozawa-Doyle's methods. The sensitivities were determined by standardised impact and 15 friction tests, and the heat of formation was calculated with the atomization method at the CBS-4M level of theory. With the heat of formation (-8.4 kJ mol −1 ) and the room-temperature X-ray density (2.09 g cm −3 ), impressive values for the detonation parameters such as detonation velocity (8431 m s −1 ) and pressure (329 kbar) were computed using the EXPLO5 program and compared to the most commonly used primary explosive lead azide as well as recently published dipotassium 1,1'-dinitramino-5,5'-20 bistetrazolate.

Three heat-resistant explosive materials were synthesized and their thermal behaviors, sensitivities and calculated explosive performances were also reported.

It is of current development to construct high–performance energetic compounds by aggregation of energetic groups with dense arrangement. In this study, a hydrogen-free high-density energetic 3,4-bis(3-nitrofuroxan-4-yl)furoxan (BNTFO-I) was designed and synthesized in a simple, and straightforward manner. Its isomer, 3,4-bis(4-nitrofuroxan-3-yl)furoxan (BNTFO-IV), was also obtained by isomerization. The structures of BNTFO-I and BNTFO-IV were confirmed by single-crystal X-ray analysis for the first time. Surprisingly, BNTFO-I has a remarkable calculated crystal density of 1983 g cm−3 at 296 K, which is distinctly higher than BNTFO-IV (1.936 g cm−3, 296 K), and ranks highest among azole-based CNO compounds yet reported. It is noteworthy that BNTFO-I exhibits excellent calculated detonation properties (vD, 9867 m s−1, P, 45.0 GPa). The interesting configuration differences of BNTFO-I and BNTFO-IV provide insight into the design of new advanced energetic materials.

No abstract

Various neutral energetic derivatives based onN-functionalization of DNPP were synthesized, which can be used as new high energy-density materials.

It is the current development trend to contribute green highenergy coordination polymers (CPs) with light metal to realize effective energy density. In this study, self-assembly of a ligand 3-(tetrazol-5-yl)triazole (H 2 tztr) with the light metal Li produces Li−CP [Li 2 (Htztr) 2 (H 2 O) 4 ] (1a). Further structure recombination generates the polymorph (1b) in the presence of HNO 3, which displays better detonation performance. Nevertheless, the detonation performance is affected by multiple water molecules, which may take some energy away because they evaporate at lower temperatures. Hence, we selected K(I) with the larger radius to replace Li(I), expecting that more ligands participate in coordination, which not only increases energetic units but also avoids a large amount of coordinated H 2 O molecules. Compound [K(Htztr)(H 2 O)] n (2) with a two-dimensional structure was prepared by facile synthesis, which effectively reduces coordinated H 2 O molecules. Particularly, 2 possesses outstanding detonation performance with excellent thermostability and low sensitivity (T dec = 325 °C, ΔH det = 4.255 kcal•g −1 , D = 9.742 km•s −1 , and P = 42.659 GPa) among reported energetic CPs. This finding demonstrates a systemic study about calculations of detonation properties and offers an efficient approach to enhancing detonation performance by light metals as nodes to construct ECPs with one-step release of energy.

No abstract

Design and synthesis of new compounds with both high detonation performances and good safety properties have always been a formidable task in the field of energetic materials. By introducing -ONO 2 and -NHNO 2 moieties into 1,2,4-oxadiazole-and 1,2,5-oxadiazole-based backbones, a new family of energetic materials, including ammonium 3-nitramino-4-(5-hydroxymethyl-1,2,4-oxadiazol-3-yl)-furazan (4), 3,3 ′ -bis[5-nitroxymethyl-1,2,4-oxadiazol-3-yl]-4,4 ′azofuroxan (6), [3-(4-nitroamino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-methylene nitrate (8), and its energetic ionic salts (10-12), were synthesized and fully characterized. The energetic and physical properties of the materials were investigated through theoretical calculations and experimental determination. The results show that the oxadiazole-based compounds exhibit high enthalpy of formations, good detonation performances, and extraordinary insensitivities. In particular, the hydrazinium salt (11) shows the best energetic properties (11: d =1.821 g cm −3 ; P = 35.1 GPa, v D = 8,822 m s −1 , IS = 40 J, FS > 360 N). The ESP and Hirshfeld surface analysis indicated that a large number of hydrogen bonds as well as π-π stacking interactions within molecules might be the key reason for their low sensitivities and high energy-density levels.