The oxadiazole ring is an essential nitrogen-containing heterocycle and valuable building blocks in developing numerous functionalized energetic compounds. Intending to understand the effect of multiple oxadiazole rings on the energetic...
Eight new energetic salts combining N-bases (amines) with picrate ion were synthesized in high yields and characterized by NMR (1H and 13C), IR spectroscopy, elemental, and differential thermal analysis. Single-crystal...
In this study, high energy materials (HEMs) derived from 1,2,4‐triazolo[3,4‐d]‐1,2,4‐triazolo[3,4‐f]furazano[3,4‐b]pyrazine (TTFP) substituted with −NH2, −NHNO2, −ONO2, −NO2, and −N3 explosophoric groups were designed and computationally characterized. Density functional calculations with B3PW91/6‐31G(d,p) method were used to explore the optimized structures, energetic properties, and sensitivity of TTFP derivatives. It is found that the TTFP is an effective molecular backbone for improving the energy content and energetic performance of the designed compounds. The effect of various explosophoric groups on energy content, density, detonation performance, and sensitivity was investigated. The energetic evaluation indicated that TTFP derivatives having −NHNO2 (F4), −ONO2 (F5), and −NO2 (F6) groups demonstrate good detonation performances and exceed the performance of TNT and close to that of RDX. Compounds F4‐F6 displays the best energetic properties (density > 1.85 g/cm3, detonation velocity >8.30 km/s, detonation pressure > 32.0 GPa). Considering the energetic properties, the TTFP backbone can be regarded as an energy‐rich unit, which can be substituted with suitable explosophoric groups for constructing HEMs.
Nitrogen‐rich polyazole derivatives were designed and synthesized from the commercially available 4,5‐dicyano‐2‐aminoimidazole. The relatively simple synthesis of multiple azole rings in desired compounds with good yields allows for an efficient scale‐up. All synthesized compounds were characterized by NMR and vibrational spectroscopy, elemental analysis, and DSC studies. The impact and friction sensitivities were measured by the BAM apparatus. The energy content of the target compounds was predicted by using density functional methods. Performing cautious characterization point out that these compounds offer a good combination of high nitrogen‐ and energy‐content with insensitivity towards friction and impact stimuli. These results indicate the superior potential of these nitrogen‐rich polyazole derivatives for enthalpy enhancement, gas generant, and cationic components in energetic salts.
In this study, high energy materials (HEMs) derived from 1,2,4-triazolo [3,4-d]-1,2,4-triazolo[3,4-f]furazano [3,4-b]pyrazine (TTFP) substituted with -NH2, -NHNO2, -ONO2, -NO2, and -N3 explosophoric groups were designed and computationally characterized. It is found that the TTFP is an effective molecular backbone for improving the energy content and energetic performance of the designed compounds. The effect of various explosophoric groups on energy content, density, detonation performance, and sensitivity was investigated. The energetic evaluation indicated that TTFP derivatives having -NHNO2, -ONO2, and -NO2, groups demonstrate good detonation performances and exceed the performance of TNT and RDX. Considering the energetic properties, the TTFP backbone can be regarded as an energy-rich unit, which can be substituted with suitable explosophoric groups for constructing HEMs.
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