Salt Formation: Route To Improve Energetic Performance and Molecular Stability Simultaneously DOI
Qian Wang,

Yanli Shao,

Ming Lu

et al.

Crystal Growth & Design, Journal Year: 2019, Volume and Issue: 20(1), P. 197 - 205

Published: Nov. 19, 2019

A series of bicyclic energetic salts are prepared through the combination one nitramino-based anion and six nitrogen-rich cations. All new compounds were well characterized by IR multinuclear NMR spectroscopy, thermal analysis, elemental single crystal X-ray diffraction analysis. As supported experimental theoretical data, salt formation causes an increase trigger bond dissociation enthalpies, significantly improving performance from 111 °C (the neutral compound) to 175–235 (organic salts). Further, electrostatic surface potentials employed better understand their stabilities, noncovalent interactions (hydrogen bonds π–π interaction) calculated illustrate between molecules before after formation. these results indicate that is effective facile strategy improve energy (heat detonation performance) safety (thermal stability mechanical sensitivity) materials.

Language: Английский

1,2,5‐Oxadiazole‐Based High‐Energy‐Density Materials: Synthesis and Performance DOI
Леонид Л. Ферштат, Нина Н. Махова

ChemPlusChem, Journal Year: 2019, Volume and Issue: 85(1), P. 13 - 42

Published: Oct. 16, 2019

Abstract This Review covers the synthesis and performance of most promising 1,2,5‐oxadiazole‐based high‐energy density materials (HEDMs). These comprise a 1,2,5‐oxadiazole subunit as key structural motif linked to various acyclic explosophoric groups or nitrogen‐rich nitrogen‐oxygen azoles: 1,2,4‐triazole, tetrazole, 1,2,4‐ 1,3,4‐oxadiazoles. Energetic alliances two more rings directly through heteroatom spacers are also presented. Particular attention is devoted installation different explosophores: nitro, nitramino, azo, azoxy, dinitromethyl, trinitroethyl moieties their combination. Promising environmentally benign energetic with high detonation velocity pressure, outstanding insensitivity summarized. Overall, presented may be considered next‐generation high‐performance that superior commonly used traditional explosives (TNT, PETN, RDX, HMX).

Language: Английский

Citations

147
Amino-tetrazole functionalized fused triazolo-triazine and tetrazolo-triazine energetic materials DOI
Qian Wang,

Yanli Shao,

Ming Lu

et al.

Chemical Communications, Journal Year: 2019, Volume and Issue: 55(43), P. 6062 - 6065

Published: Jan. 1, 2019

In this study, two insensitive energetic compounds using fused triazolo-triazine and tetrazolo-triazine as the framework, one amino tetrazole functional groups, were prepared through a two-step reaction.

Language: Английский

Citations

95
Metal-Free Molecular Perovskite High-Energetic Materials DOI
Yu Shang, Rui‐Kang Huang, Shao‐Li Chen

et al.

Crystal Growth & Design, Journal Year: 2020, Volume and Issue: 20(3), P. 1891 - 1897

Published: Feb. 12, 2020

Metal-free energetic materials generally have the advantages of high gas yield and metal-free residue after combustion or explosion, enabling them to be widely used as explosives propellant components. As part a series our investigations on ABX3 molecular perovskite high-energetic materials, here we report five new members, (H2A)[NH4(ClO4)3], by using different organic cations H2A2+, i.e., 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium for DAP-O4, piperazine-1,4-diium PAP-4, 1-methyl-piperazine-1,4-diium PAP-M4, homopiperazine-1,4-diium PAP-H4, 1-methyl-1,4-diazabicyclo-[2.2.2]octane-1,4-diium DAP-M4, respectively. Together with previously reported member, (H2dabco)[NH4(ClO4)3] (DAP-4, H2dabco2+ = 1,4-diazabicyclo[2.2.2]octane-1,4-diium), these six provide nice instances fine-tune oxygen balance, crystal density, thermal stability, detonation performance, changing A-site solely. The density functional theory (DFT) calculations Kamlet–Jacob (K–J) equation suggested that improving balance while keeping spherical shape match anionic cage in facilitates obtaining better providing an important clue designing advanced practicable materials. It is worth noting three compounds (PAP-4, DAP-O4) are expected exceed performances RDX both explosive propellant, which DAP-O4 has highest heat (6.21 kJ mol–1), velocity (8.900 km s–1), pressure (35.7 GPa), well higher specific impulse value (262 s).

Language: Английский

Citations

83
Predictions on High-Power Trivalent Metal Pentazolate Salts DOI
Kang Xia, Jianan Yuan,

Xianxu Zheng

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2019, Volume and Issue: 10(20), P. 6166 - 6173

Published: Sept. 27, 2019

High-energy-density materials (HEDMs) have been intensively studied for their significance in fundamental sciences and practical applications. Here, using the molecular crystal structure search method based on first-principles calculations, we predicted a series of metastable energetic trivalent metal pentazolate salts MN15 (M= Al, Ga, Sc, Y). These compounds high energy densities, with highest nitrogen content among nitrides so far. Pentazolate N5- molecules stack up face-to-face form wave-like patterns C2221 Cc symmetries. The strong covalent bonding very weak noncovalent interactions nonbonded overlaps coexist these ionic-like structures. We find structures are mechanically stable to temperature (∼1000 K) ambient pressure. More importantly, detonation pressure (∼80 GPa) velocity (∼12 km/s). Their pressures exceeding that TNT HMX make them good candidates high-brisance green materials.

Language: Английский

Citations

82
Recent Progress on Nitrogen-Rich Energetic Materials Based on Tetrazole Skeleton DOI

Bihai Chen,

Lu Han, Jiayi Chen

et al.

Topics in Current Chemistry, Journal Year: 2023, Volume and Issue: 381(5)

Published: Aug. 23, 2023

Language: Английский

Citations

34
[N-N=N-N]-linked fused triazoles with π-π stacking and hydrogen bonds: Towards thermally stable, Insensitive, and highly energetic materials DOI
Xin Li, Qi Sun, Qiuhan Lin

et al.

Chemical Engineering Journal, Journal Year: 2020, Volume and Issue: 406, P. 126817 - 126817

Published: Sept. 1, 2020

Language: Английский

Citations

54
Recent advances on the nitrogen-rich 1,2,4-oxadiazole-azoles-based energetic materials DOI Creative Commons

Wenli Cao,

Qamar‐un‐Nisa Tariq,

Zhimin Li

et al.

Defence Technology, Journal Year: 2021, Volume and Issue: 18(3), P. 344 - 367

Published: Dec. 13, 2021

This review covers recent advances in the synthesis and energetic performance of nitrogen-rich 1,2,4-oxadiazole-azoles-based materials. These materials comprise 1,2,4-oxadiazole subunit as a key structural motif linked to different or nitrogen-oxygen azoles: tetrazole, furazan, furoxan, 1,3,4-oxadiazole, pyrazole, triazole. Particular attention is devoted introduction various groups including nitro, nitramino, azo, azoxy, dinitromethyl, trinitroethyl moieties, their combination. The physicochemical available parameters density, decomposition temperature, heat formation, detonation pressure, velocity, impact sensitivity, friction sensitivity typical compounds are also provided analyzed. Eventually, it was obtained that several screened exhibit superior properties outstanding insensitivities, which can be classified new family high-performance Additionally, still have many thorough works further exploited studied, expecting get very promising insensitive high explosives for practical application industrialization.

Language: Английский

Citations

48
Nitrogen-rich tetracyclic-based heterocyclic energetic materials DOI Creative Commons
Jie Tang, Hongwei Yang,

Guang-bin Cheng

et al.

Energetic Materials Frontiers, Journal Year: 2023, Volume and Issue: 4(2), P. 110 - 122

Published: May 18, 2023

This review provides numerous studies on nitrogen-rich tetracyclic-based heterocyclic energetic materials including oxadiazole, tetrazole, triazole, pyrazole, imidazole and tetrazine. The article mainly describes the construction method of skeleton, explosive modification, properties tetracyclic materials. structure-property relationship was obtained by comparing a series Finally, authors summarize synthesis laws skeletons, which reference for development in future.

Language: Английский

Citations

17
Taming of 4-azido-3,5-dinitropyrazole based energetic materials DOI Creative Commons
Priyanka Das, Prachi Bhatia, Krishna Pandey

et al.

Materials Advances, Journal Year: 2023, Volume and Issue: 5(1), P. 171 - 182

Published: Nov. 1, 2023

Energetic and physicochemical properties of 4-azido-3,5-dinitropyrazole based energetic compounds were fine-tuned by connecting it to 5-nitramino-1,2,4-oxadiazole moieties via N -methylene- C bridges salt formation strategy.

Language: Английский

Citations

17
Energetic 1,2,4-oxadiazoles: synthesis and properties DOI
Alexander V. Shaferov, Леонид Л. Ферштат

Russian Chemical Reviews, Journal Year: 2024, Volume and Issue: 93(2), P. RCR5109 - RCR5109

Published: Jan. 16, 2024

The study of high-energy materials based on poly nitrogen- and nitrogen-oxygen-containing heterocycles is one the most important relevant modern interdisciplinary research areas at intersection organic physical chemistry science. Among such heterocycles, 1,2,4-oxadiazole ring a rather interesting building block for synthesis new energetic compounds. Although 1,2,4-oxadiazoles has been developed more than 100 years, these have only recently become known are currently "hot spots" in this field This review systematizes published methods features reactivity 1,2,4-oxadiazole-based Mono- bis(1,2,4-oxadiazoles) as well structures containing other azoles pyrazole, 1,2,5-oxadiazole, 1,3,4-oxadiazole, 1,2,3-triazole, 1,2,4-triazole tetrazole considered. For series structurally similar compounds, their physicochemical properties summarized factors affecting particular parameter discussed.<br> Bibliography — 123 references.

Language: Английский

Citations

8