Insights into Triazole-Based Energetic Material Design from Decomposition Pathways of Triazole Derivatives DOI Creative Commons
S. Venugopal, Shani Saha, Neeraj Kumbhakarna

и другие.

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер 27(8), С. 4269 - 4277

Опубликована: Янв. 1, 2025

Nitrogen-rich heterocycles are of great interest for the design high-energy materials (HEMs) because they offer high density, positive heat formation, superior detonation properties, and thermal stability. Among different types nitrogen-rich heterocyclic azoles, 1,2,4-triazole provides a remarkable framework development green energetic materials. The presence functional groups, such as nitro, amino, nitramino affects stability, decomposition behavior, properties HEMs. In present study, we chose amino- substituted triazole containing both amino carboxymethyl groups to compare their mechanisms. pathways 3-amino-1,2,4-triazole (1), 2,4-dihydro-3H-1,2,4-triazol-3-ylidene-nitramide (2), 5-amino-1,2,4-triazol-3-yl-acetic acid (3) were explored using experiments mass spectrometry. Kinetic parameters evaluated nonlinear integral method, elucidated based on fragmentation data obtained from spectrometry tandem Furthermore, near-real-time identification products that evolved in form gases was performed TG-FTIR technique. Based kinetic analysis, data, possible degradation HEMs following introduction substituents identified.

Язык: Английский

Hunting for advanced high-energy-density materials with well-balanced energy and safety through an energetic host–guest inclusion strategy DOI
Yi Wang, Siwei Song, Chuan Huang

и другие.

Journal of Materials Chemistry A, Год журнала: 2019, Номер 7(33), С. 19248 - 19257

Опубликована: Янв. 1, 2019

A versatile host–guest driven explosive-oxidant inclusion strategy was proposed to develop advanced high-energy-density materials (HEDMs) with high detonation performances, low mechanical sensitivities and excellent combustion properties.

Язык: Английский

Процитировано

91
Zwitterionic Energetic Materials: Synthesis, Structural Diversity and Energetic Properties DOI
Prachi Bhatia, Krishna Pandey, Dheeraj Kumar

и другие.

Chemistry - An Asian Journal, Год журнала: 2024, Номер 19(17)

Опубликована: Июнь 10, 2024

Abstract Zwitterionic compounds are an emergent class of energetic materials and have gained synthetic interest many in the recent years. Due to their better packing efficiencies strong inter/intramolecular electrostatic interactions, they often ensue superior properties than salt analogues. A systematic review from perspective design, synthesis, physicochemical evaluation zwitterionic is presented. Depending on parent ring(s) used for synthesis type moieties bearing positive negative charges, different classes materials, such as primary explosives, secondary heat resistant oxidizers, etc., may result. The some also compared with analogous salts. This will encourage readers explore possibility designing new materials.

Язык: Английский

Процитировано

16
A Promising Strategy toward the Development of C–C- and C–N-Linked Tricyclic Tetrazole Energetic Materials with High Energy Density DOI

Fanle Meng,

Ruobing Zhou,

Ze Xu

и другие.

The Journal of Organic Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 9, 2025

Tetrazole-based energetic materials have received extensive attention from researchers due to their high heats of formation and nitrogen contents. In this work, a novel tricyclic tetrazole compound linked by C–C C–N bonds was synthesized for the first time, series salts (1–4) were prepared. addition, 2,2′-bis(dinitromethyl)-2H,2′H-5,2′-5,5′-tertetrazole (DNTBT) assembling dinitromethyl with tetrazole. Among them, six compounds further determined single-crystal X-ray diffraction analysis. And theoretical calculations demonstrate that all exhibit positive heat formation. The target are much greater than those RDX, HMX, CL-20. computational results indicate DNTBT (D = 9580 m·s–1, P 39.2 GPa) its ionic 6 9038 34.4 GPa), 7 9178 35.2 8 9297 37.7 superior detonation performance compared HMX 8795 34.9 comparable RDX 9144 GPa). This work provides guidance future in developing high-energy-density materials.

Язык: Английский

Процитировано

1
New Promises from an Old Friend: Iodine-Rich Compounds as Prospective Energetic Biocidal Agents DOI
Jinjie Chang, Gang Zhao,

Xinyuan Zhao

и другие.

Accounts of Chemical Research, Год журнала: 2020, Номер 54(2), С. 332 - 343

Опубликована: Дек. 10, 2020

ConspectusFor a very long time, frequent occurrences of biocrises have wreaked havoc on human beings, animals, and the environment. As result, it is necessary to develop biocidal agents destroy or neutralize active by releasing large amounts strong biocides which are obtained upon detonation. Iodine an efficient agent for bacteria, fungi, yeasts, viruses, spores, protozoan parasites, sole element in periodic table that can microbes without contaminating Based chemical biology, mechanism iodine as bactericide may arise from oxidation iodination reactions cellular proteins nucleic acids. However, because high vapor pressure causing elemental sublime readily at room temperature, inconvenient use this material its normal solid state directly under ambient conditions. Iodine-rich compounds where firmly bonded molecules C–I I–O moiety been observed be among most promising energetic compounds. Gaseous products comprised iodine-containing components released decomposition explosion iodine-rich Because detonation pressure, species distributed over area greatly improving efficacy system requiring considerably less effort compared traditional methods. The commercially available tetraiodomethane tetraiodoethene, possess superb content also disadvantages volatility, light sensitivity, chemically reactivity, therefore, not suitable agents. It absolutely critical synthesize new with good thermal stabilities.In Account, we describe our strategies syntheses while maintaining maximum concomitant stability routes synthesis oxygen-containing improve oxygen balance achieve both high-energy high-iodine content. In other work, involves cocrystals, polymers were summarized. hoped Account will provide guidelines design route development inexpensive, more efficient, safer antibiological warfare future.

Язык: Английский

Процитировано

54
Oxygen-Enriched Metal–Organic Frameworks Based on 1-(Trinitromethyl)-1H-1,2,4-Triazole-3-Carboxylic Acid and Their Thermal Decomposition and Effects on the Decomposition of Ammonium Perchlorate DOI
Feng Yang, Yuangang Xu, Pengcheng Wang

и другие.

ACS Applied Materials & Interfaces, Год журнала: 2021, Номер 13(18), С. 21516 - 21526

Опубликована: Апрель 30, 2021

Energetic metal–organic frameworks (EMOFs) with a high oxygen content are currently hot spot in the field of energetic materials research. In this article, two series EMOFs different ligands were obtained by reacting 1-(trinitromethyl)-1H-1,2,4-triazole-3-carboxylic acid (tntrza) metal iodide and nitrate, respectively. Furthermore, their structure, thermal stability, decomposition kinetics, energy performance fully characterized. The research results revealed that synthesized possess wide range density (ρ = 1.88∼2.595 g cm–3), balance (OB(CO2) −21.1∼ −4.3%), acceptable (D 7.73∼8.74 km s–1 P 28.1∼41.1 GPa). difference OB(CO2) caused ligand structure properties has great impact on distribution gas-phase products after these EMOFs. Noteworthy, [Ag(tntrza)]n is particularly prominent among EMOFs, not only because its excellent detonation 8.74 41.1 GPa) endowed extremely 2.595 cm–3) −4.3%) but also effective catalytic effect ammonium perchlorate (AP). This article broadens horizon for study oxygen-enriched effects helps understand mechanism nitroform dinitro groups.

Язык: Английский

Процитировано

51
Challenging the limits of the oxygen balance of a pyrazole ring DOI
Wenjin Zhang, Yiling Yang,

Yuchuan Wang

и другие.

Chemical Engineering Journal, Год журнала: 2022, Номер 451, С. 138609 - 138609

Опубликована: Авг. 12, 2022

Язык: Английский

Процитировано

34
Halogen bonding (C-F···X) and its effect on creating ideal insensitive energetic materials DOI

Yunjie Kang,

Yuting Dong,

Yingle Liu

и другие.

Chemical Engineering Journal, Год журнала: 2022, Номер 440, С. 135969 - 135969

Опубликована: Март 25, 2022

Язык: Английский

Процитировано

33
Trinitromethyl groups-driven fused high energy compound featuring superior comprehensive performances DOI

Chengchuang Li,

Teng Zhu,

Jie Tang

и другие.

Chemical Engineering Journal, Год журнала: 2023, Номер 479, С. 147355 - 147355

Опубликована: Ноя. 24, 2023

Язык: Английский

Процитировано

22
Polynitro-functionalized 4-phenyl-1H-pyrazoles as heat-resistant explosives DOI
Krishna Pandey, Prachi Bhatia,

Khwaja Mohammad

и другие.

Organic & Biomolecular Chemistry, Год журнала: 2023, Номер 21(32), С. 6604 - 6616

Опубликована: Янв. 1, 2023

This work demonstrates the synthesis, characterization, and energetic properties’ evaluation of polynitro-functionalized 4-phenyl-1 H -pyrazole-based heat-resistant explosives.

Язык: Английский

Процитировано

21
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives DOI Creative Commons
Frank W. Marrs, J. Davis, Alexandra C. Burch

и другие.

Journal of Chemical Information and Modeling, Год журнала: 2023, Номер 63(3), С. 753 - 769

Опубликована: Янв. 25, 2023

The drop-weight impact test is an experiment that has been used for nearly 80 years to evaluate handling sensitivity of high explosives. Although the results this are known have large statistical uncertainties, it one most common tests due its accessibility and modest material requirements. In paper, we compile a data set (mainly performed at Los Alamos National Laboratory), along with compendium molecular chemical descriptors explosives under test. These consist over 500 unique explosives, 1000 repeat tests, 100 descriptors, total about 1500 observations. We use random forest methods estimate model explosive as function properties Our predicts well across wide range types, spanning broad performance sensitivity. find related performance, such heat explosion, oxygen balance, functional group, highly predictive Yet, models omit many these still perform well. suggest there not or even several factors explain sensitivity, but complex, interrelated effects play.

Язык: Английский

Процитировано

19