An Advanced Heat-Resistant Explosive through Regional Isomerization and Intramolecular Integration DOI

Chengchuang Li,

Teng Zhu,

Jie Tang

et al.

The Journal of Organic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

Among all compounds constructed by intramolecular integration, 4 (Td = 321 °C, D 8799 m s-1, IS 35 J) that integrates ortho amino nitro group and tetrazole framework possesses a much better comprehensive performance than most widely used heat-resistant explosive HNS 318 7612 5 J), which suggest it might be candidate for advanced explosive. Compared with 8, isomer shows significant improvement in density, thermal stability sensitivity, may caused the relatively strong structural aromaticity, hydrogen bond large face-to-face π-π interaction surfaces strength.

Language: Английский

Unlocking the effect of monocyclic and fused backbones on energy and stability of fully nitrated compounds DOI

Zhiyi Jiang,

Ning Ding, Qi Sun

et al.

Chemical Engineering Journal, Journal Year: 2023, Volume and Issue: 473, P. 145331 - 145331

Published: Aug. 10, 2023

Language: Английский

Citations

14
Regioisomeric functionalization of azo-bridged nitropyrazoles: Pushing the density limit of catenated nitrogen systems DOI
Wenjie Xie, Yongjiang Liu, Mi Zhou

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 488, P. 150974 - 150974

Published: April 3, 2024

Language: Английский

Citations

5
Combination of N‐amino‐1,2,4‐triazole and 4‐hydroxy‐3,5‐dinitropyrazole for the synthesis of high performing explosives DOI
Prachi Bhatia,

Pooja Jangra,

Vikas D. Ghule

et al.

Journal of Heterocyclic Chemistry, Journal Year: 2024, Volume and Issue: 61(8), P. 1299 - 1305

Published: June 5, 2024

Abstract In an attempt to cultivate energy‐stability balance, a series of nitrogen and oxygen‐rich high energy density materials were synthesized based on N ‐substituted 4‐hydroxy‐3,5‐dinitropyrazole methylene‐linked ‐amino‐1,2,4‐bridges. The hydroxy substituent contributed oxygen content, hydrogen bonding, tunability via salt formation. On the other hand, triazole bridge delivered content thermal stability. All compounds characterized with multinuclear NMR, FTIR, HRMS, elemental analysis, their physicochemical energetic properties analyzed. Energetic 1 – 5 showed detonation performance adequate overall stabilities. Compound exhibited higher (1.84 g/cm 3 ) ( D v = 8103 m/s, P 26.9 GPa) in comparison its reported amino derivative.

Language: Английский

Citations

5
Approaching the Thermostability Limit of Nitrogen-Rich Heterocyclic Perchlorate-Based Energetic Materials DOI

Xiue Jiang,

Dangyue Yin,

Mingren Fan

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(37), P. 49434 - 49441

Published: Sept. 4, 2024

In recent years, driven by ever-increasing application of energetic materials in deep-seated mineral resource exploitation and aerospace engineering, the mining advanced safe with significant thermal stability has drawn widespread publicity. Here, a tricyclic bridged compound 2-amino-4,6-bis(3,5-diamino-4-nitropyrazol-1-yl)-1,3,5-triazine (

Language: Английский

Citations

5
Intramolecular integration of pyrazole-triazine-triazole heterocyclic skeletons: A novel 5/6/5 fused energetic framework with high energy and low sensitivity DOI
Wei Hu, Guojie Zhang, Pengju Yang

et al.

Chemical Engineering Journal, Journal Year: 2022, Volume and Issue: 451, P. 138640 - 138640

Published: Aug. 18, 2022

Language: Английский

Citations

21
Combination of Nitrogen-Rich Skeleton and Coordination Group: Synthesis of a High-Energy Primary Explosive Based on 1H-Tetrazole-5-Carbohydrazide DOI Creative Commons
Tingwei Wang, Zujia Lu,

Shu Bu

et al.

Defence Technology, Journal Year: 2023, Volume and Issue: 31, P. 271 - 277

Published: Feb. 25, 2023

The high energy coordination compounds Cu(TZCA)2(ClO4)2 (ECCs-1) was prepared by 1H-tetrazole-5-carbohydrazide (TZCA) with a skeleton and strong ability group. At the same time, reaction activity of ligand explored, single crystal structure it intermediate were obtained. structures all substances characterized IR EA. And composition ECCs-1 are confirmed ESP, AC, SEM ICP-OES. Physical chemical properties tests show that has an acceptable thermal stability (Td = 177°C) extremely sensitive mechanical stimulation (IS 1 J, FS 5 N). comprehensive performance test results excellent initiation ability. In addition, decomposition mechanism is explored from two aspects experiment theoretical calculation.

Language: Английский

Citations

13
From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening DOI
Zujia Lu, Yong Hu,

Wen‐Shuai Dong

et al.

The Journal of Physical Chemistry C, Journal Year: 2023, Volume and Issue: 127(38), P. 18832 - 18842

Published: Sept. 14, 2023

In this paper, we investigate the utilization of high-throughput virtual screening (HTVS) to identify and develop novel heat-resistant high explosives (HRHEs) that possess a decomposition temperature exceeding 300 °C detonation velocity surpassing 8000 m·s–1. To achieve this, constructed molecular library composed pyrimidine as parent ring various five-membered heterocycles guest rings connected by an amino bridge. The GFN-xTB method, extended tight binding is employed facilitate geometry optimization vibrational analysis, thereby enabling application more precise versatile quantum chemical calculation in HTVS workflow. Our efforts resulted synthesis three compounds exhibited remarkable stability with temperatures 320 °C, suggesting their potential HRHEs. Notably, compound K19-21 demonstrated 324.6 8293 m·s–1, both 2,2′,4,4′,6,6′-hexanitrostilbene (HNS) 2,6-bis(picrylamino)-3,5-dinitropyridine (PYX) rivaling l,3,5-triamino-2,4,6-trinitrobenzene (TATB). These results support efficacy our design concepts Overall, study underscores importance accelerating discovery new materials possessing desired properties, especially field energetic materials.

Language: Английский

Citations

11
A review of ultra-high temperature heat-resistant energetic materials DOI Creative Commons

Rongzheng Zhang,

Yuangang Xu, Feng Yang

et al.

Defence Technology, Journal Year: 2023, Volume and Issue: 38, P. 33 - 57

Published: Sept. 19, 2023

Heat-resistant energetic materials refer to a type of that possess high melting point, stability and operational safety. By studying the structures these has showed thermal can be enhanced by introducing amino groups form intra/inter-molecular hydrogen bonds, constructing conjugate systems designing symmetrical structures. This article aims review physical chemical properties ultra-high temperature heat-resistant compounds provide valuable theoretical insights for preparation materials. We also analyze selected 20 with decomposition temperatures higher than 350 °C, serving as templates synthesis various high-performance

Language: Английский

Citations

11
Regulating the Thermal Stability and Energy of Fused-Ring Energetic Materials by Hydrazo Bridging and Hydrogen-Bonding Networks DOI
Sitong Chen, Lu Li, Siwei Song

et al.

Crystal Growth & Design, Journal Year: 2023, Volume and Issue: 23(7), P. 4970 - 4978

Published: June 2, 2023

In this work, a combined strategy of bridging two tetrazolo[1,5-b]pyridazine rings and introducing intramolecular hydrogen bonds (N–H···O) with hydrazo group was developed to construct new high-energy heat-resistant energetic compound named 6,6′-hydrazo-bis(8-amino-7-nitrotetrazolo[1,5-b]pyridazine) (1). Its dehydrogenated derivative 6,6′-azo-bis(8-amino-7-nitrotetrazolo[1,5-b]pyridazine) (2), which had fewer (N–H···O), also synthesized for comparison. Compounds 1 2 were characterized by high-resolution mass spectrometry, nuclear magnetic resonance, single-crystal X-ray diffraction, infrared spectroscopy, elemental analysis. Their properties, such as densities (ρ: 1.87 g·cm–3 1, 1.77 2), heat formation values (ΔHf: 1079 kJ·mol–1 1235 detonation velocities (Dv: 9064 m·s–1 8429 pressures (P: 35.2 GPa 27.8 decomposition temperatures (Td: 292 °C 260 impact sensitivities (IS: 16 J 4 friction (FS: >360 N 160 tested. These results suggest that is promising thermally stable material.

Language: Английский

Citations

10
Study on Primary Explosive: Cu(ClO4)2-Based Energetic Coordination Compounds as a Template DOI
Tingwei Wang, Zujia Lu, Zhenxin Yi

et al.

Crystal Growth & Design, Journal Year: 2023, Volume and Issue: 23(8), P. 5528 - 5534

Published: June 27, 2023

In order to study the design and preparation of new coordination primary explosive, influence ligand on performance was explored. Using low-energy, low-nitrogen pyrrole as skeleton hydrazide group target, 1H-pyrrole-2-carbohydrazide (PRCA) designed, two ECCs [Cu(PRCA)2(H2O)(ClO4)]ClO4·C2H5OH (ECCs-1·C2H5OH) [Cu(PRCA)2(H2O)(ClO4)]ClO4·2H2O (ECCs-1·2H2O) were prepared, [Cu(PRCA)2(H2O)(ClO4)]ClO4 (ECCs-1) obtained by a simple drying method. The structure target compound confirmed single-crystal X-ray diffraction, infrared (IR), elemental analysis (EA) characterization. Physicochemical tests show that ECCs-1 has better thermal stability (Td = 219 °C) is more sensitive impact sensitivity (IS 7 J) friction (FS 16 N). detonation prediction results velocity pressure are not high (DEXPLO 5 6.2 km s–1, PEXPLO 16.2 GPa). However, an extremely strong ability.

Language: Английский

Citations

10