Herein, a novel zero oxygen balance polycyclic energetic compound trans-3,3,4,4,7,7,8,8-octanitro-9,10dioxatricyclo[4.2.1.1 2,5 ]-decane (trans-BIT) was designed and expected to exhibit high crystal density (ρ = 2.06 g/cm 3 ), outstanding detonation performance (D = 9.473 km/s, P = 42.2 GPa), and promising thermostability and sensitivity. We proposed that the synthesis of this compound could be achieved via a facile Diels−Alder reaction, using tetranitroethylene and oxadiazole as starting materials. We also predicted that the crystal structure of trans-BIT would have P2 1 /C space group symmetry.
Alkali and alkaline-earth metal salts with 3,4dinitropyrazole (DNP) were synthesized by the reaction of DNP with stoichiometric amounts of the corresponding metal hydroxide-, oxide-, or carbonate-based highly pure salts, and products were fully characterized. Determination of single-crystal structures of all new complexes except for the lithium and strontium salts was performed by X-ray diffraction techniques. The cesium salt crystallized no water among them. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) manifested that these salts have satisfactory thermal stabilities with decomposition temperatures above 210 °C. They also showed that there exists strong bonding of crystallized water among lattices, which disappeared at temperatures equal to or above 115 °C except for salts MES-3, MES-4, and MES-9. In addition, the percentage of water contents was confirmed by using DSC and TGA methods. The constant-volume combustion heats of these metal salts containing DNP anions were measured using an oxygen bomb calorimeter due to their expectant interest in energetic materials, and their standard molar formation enthalpies were obtained. The investigated salts were found to be insensitive toward friction and impact. Findings of burning tests performed with experimental formulations using MES-1, MES-7, MES-8, and MES-9 certify that these four salts might be more promising candidates for application in green pyrotechnics.
The density functional theory method was employed to calculate three-dimensional structures for a series of novel explosophores. The design of new molecules (DA1-DA12) was based on the bridge-ring structures that could be formed via Diels-Alder (DA) reaction of selected nitrogen-rich dienes and tetranitroethylene dienophile. The feasibility of the proposed DA reactions was predicted on the basis of the molecular orbital theory. The strong interactions between the HOMO of dienes, with electron-donating groups (Diene2, Diene6, and Diene8), and the LUMO of tetranitroethylene dienophile suggested thermodynamically favorable formation of the desired DA reaction products. In addition to molecular structures of the explored DA compounds, their physicochemical and energetic properties were also calculated in detail. Due to compact bridge-ring structures, new energetic molecules have highly positive heats of formation (up to 1124.90 kJ·mol) and high densities (up to 2.04 g·cm). Also, as a result of all-right ratios of nitrogen and oxygen, most of the new compounds possess high detonation velocities (8.28-10.02 km·s) and high detonation pressures (30.87-47.83 GPa). Energetic compounds DA1, DA4, and DA12 exhibit a superior detonation performance over widely used HMX explosive, and DA5, DA7, and DA10 could be comparable to the state-of-the-art CL-20 and ONC explosives. Our proposed designs and synthetic methodology should provide a platform for the development of novel energetic materials with superior performance.
In this study, a novel high-energy metal-organic framework (MOF, [Cu(MTZ)2(CTB)2]n) was constructed based on the nitrogen-rich cyanotetrazolylborohydride (CTB) and 1-methyltriazole (MTZ) ligands, with Cu2+ as the autocatalytic metal centers. The...
A new family of bridged bis(nitraminotetrazoles) on the basis of the combination of bistetrazoles and the energetic nitramino as well as various linkage groups was designed, and their properties were investigated in detail. Their good performance makes them promising candidates for new environmentally friendly energetic materials.
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