Efficient Synthesis of a Superior Heat-Resistant Energetic Material Based on Fused Pyrazolotriazine Ring

A heat-resistant and insensitive energetic material based on the pyrazolo-triazine framework

Energetic Materials Frontiers ◽

10.1016/j.enmf.2021.10.002 ◽

2021 ◽

Author(s):

Yu-teng Cao ◽

Zi-wu Cai ◽

Jun-hao Shi ◽

Qing-hua Zhang ◽

Yu Liu ◽

...

Keyword(s):

Energetic Material ◽

Heat Resistant

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TACOT-derived new nitrogen rich energetic compounds: synthesis, characterization and properties

New Journal of Chemistry ◽

10.1039/c9nj04613e ◽

2019 ◽

Vol 43 (48) ◽

pp. 19180-19185 ◽

Cited By ~ 3

Author(s):

Xiaoming Yang ◽

Xinyu Lin ◽

Yanna Wang ◽

Lin Wang ◽

Weijing Zhang ◽

...

Keyword(s):

Energetic Material ◽

Heat Of Formation ◽

Energetic Compounds ◽

Heat Resistant

Two novel TACOT derivatives, compounds 7 and 8, were synthesized and characterized. Compound 7 is suggested as a heat-resistant explosive, and compound 8 is a potential nitrogen-rich high energetic material with excellent positive heat of formation of 1053 kJ mol−1.

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Energetic Butterfly: Heat-Resistant Diaminodinitro trans-Bimane

Molecules ◽

10.3390/molecules24234324 ◽

2019 ◽

Vol 24 (23) ◽

pp. 4324 ◽

Cited By ~ 5

Author(s):

Zhang ◽

Kumar ◽

Zhang ◽

Shem-Tov ◽

Petrutik ◽

...

Keyword(s):

Energetic Materials ◽

Density Functional ◽

Energetic Material ◽

Decomposition Temperature ◽

Unit Cell ◽

Computational Techniques ◽

Detonation Pressure ◽

Design And Synthesis ◽

Heat Resistant ◽

Molecular Arrangement

Due to a significant and prolific activity in the field of design and synthesis of new energetic molecules, it becomes increasingly difficult to introduce new explosophore structures with attractive properties. In this work, we synthesized a trans-bimane-based energetic material—3,7-diamino-2,6-dinitro-1H,5H-pyrazolo-[1,2-a]pyrazole-1,5-dione (4), the structure of which was comprehensively analyzed by a variety of advanced spectroscopic methods and by X-ray crystallo-graphy (with density of 1.845 g·cm−3 at 173 K). Although obtained crystals of 4 contained solvent molecules in their structure, state-of-the-art density functional theory (DFT) computational techniques allowed us to predict that solvent-free crystals of this explosive would preserve a similar tightly packed planar layered molecular arrangement, with the same number of molecules of 4 per unit cell, but with a smaller unit cell volume and therefore higher energy density. Explosive 4 was found to be heat resistant, with an onset decomposition temperature of 328.8 °C, and was calculated to exhibit velocity of detonation in a range of 6.88–7.14 km·s−1 and detonation pressure in the range of 19.14–22.04 GPa, using for comparison both HASEM and the EXPLO 5 software. Our results indicate that the trans-bimane explosophore could be a viable platform for the development of new thermostable energetic materials.

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