Challenging the Limitations of Tetranitro Biimidazole through Introducing a gem-Dinitromethyl Scaffold

Organic Letters, Год журнала: 2023, Номер 25(8), С. 1290 - 1294

Опубликована: Фев. 16, 2023

A gem-dinitromethyl group was successfully introduced into the TNBI·2H2O structure (TNBI: 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole) to obtain 1-(dinitromethyl)-4,4′,5,5′-tetranitro-1H,1′H-2,2′-biimidazole (DNM-TNBI). Benefiting from transformation of an N-H proton a group, current limitations TNBI were well solved. More importantly, DNM-TNBI has high density (1.92 g·cm–3, 298 K), good oxygen balance (15.3%), and excellent detonation properties (Dv = 9102 m·s–1, P 37.6 GPa), suggesting that it great potential as oxidizer or high-performance energetic material.

Язык: Английский

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Near-infrared laser induced direct ignition of 4,4′,5,5′-tetranitro-1H,1′H-[2,2′-biimidazole]-1,1′-diamine by constructing diverse crystal structures

Chemical Engineering Journal, Год журнала: 2024, Номер 490, С. 151781 - 151781

Опубликована: Май 1, 2024

Язык: Английский

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Polymorphism of CL-20 and the Modification and Inhibition Strategies for Its Crystal Transformation

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Окт. 24, 2024

Язык: Английский

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Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

Molecules, Год журнала: 2022, Номер 27(5), С. 1611 - 1611

Опубликована: Фев. 28, 2022

Energetic molecular crystals are widely applied for military and civilian purposes, forcefields (FF) indispensable treating the microscopic issues therein. This article reviews three types of FFs that describing energetic crystals-classic FFs, consistent reactive (ReaxFF). The basic principle each type FF is briefed compared, with application introduced, predicting polymorph, morphology, thermodynamics, vibration spectra, thermal property, mechanics, reactivity. Finally, advantages disadvantages these summarized, some directions future development suggested.

Язык: Английский

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Uncovering the Morphological Regulation Mechanism of Low Sensitivity and Highly Energetic Materials in Solvents: Changing Crystal Morphology Induced by Hydrogen Bonding

Crystal Growth & Design, Год журнала: 2022, Номер 22(10), С. 5935 - 5946

Опубликована: Авг. 30, 2022

Low sensitivity and highly energetic materials (LSHEMs) are currently the most promising high-energy due to their structural stability. However, many problems exist abundant hydrogen bonding (HB) in structure, such as low solubility difficulty controlling crystallization process. In this paper, aiming at regulating crystal morphology of LSHEMs, 4,4′,5,5′-tetranitro-1H,1′H-[2,2′-biimidazole]-1,1′-diamine is used a model substance explore mechanism solvents. The molecular HB sites on faces were investigated by electrostatic potential surface, Hirshfeld analyses, it was found that density [δ(HB)] order (011) > (11–1) (110) (100) or solution, determining tendency interaction with polar Then, using dynamics simulation modified attachment energy model, we predicted morphologies different solvents determined strongly correlated solvent polarity. experimental consistent trend including aspect ratio trend, which confirmed our theoretical speculation. This work provides an effective method choosing for customization will help guide control realize industry application LSHEMs.

Язык: Английский

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Syntheses, Structures, and Properties of Polynitro-Substituted 5,6-Dihydrodiimidazo[1,2-a:2′,1′-c]pyrazine Energetic Compounds

Crystal Growth & Design, Год журнала: 2022, Номер 22(6), С. 3914 - 3923

Опубликована: Май 16, 2022

A series of polynitro-substituted 5,6-dihydrodiimidazo[1,2-a:2′,1′-c]pyrazine energetic compounds were synthesized by cyclization and nitration biimidazole. All newly fully characterized infrared spectroscopy, 1H 13C nuclear magnetic resonance elemental analysis. Single-crystal X-ray diffraction, iso-chemical shielding surfaces, localized orbital locator-π, Hirshfeld surface analysis, noncovalent interactions employed to investigate the structures 1–6. It is worth mentioning that 3–6 are all thermally stable, with onset decomposition temperatures 200–330 °C (DSC). Moreover, impact friction sensitivity test results show they insensitive. Energy-related parameters, including densities, heats formation, detonation properties, predicted according classical methods. In addition, influence number position substituted nitro groups on density, heat performance was theoretically established. The superior performances good stabilities make 4 5 useful as replacements for TNT.

Язык: Английский

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Exploring the Explosive Potential: Synthesis and Characterization of Ring-Fused Oxadiazolo[3,4-b]pyrazine 1-Oxide Polymorphs with Balanced Energetic Properties

Organic Letters, Год журнала: 2024, Номер 26(28), С. 6006 - 6011

Опубликована: Июль 8, 2024

A novel fused-ring compound, 5-azido-6-oxo-6,7-dihydro-[1,2,5]oxadiazolo[3,4-

Язык: Английский

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Prediction of crystal form and study on crystal growth characteristics of TKX-55—a novel heat-resistant energetic material

The Journal of Chemical Physics, Год журнала: 2025, Номер 162(16)

Опубликована: Апрель 22, 2025

5,5′-Bis(2,4,6-trinitrophenyl)-2,2′-bi(1,3,4-oxadiazole) (TKX-55) is a new type of heat-resistant energetic material with excellent detonation performance. To study the crystal particle morphology and size control TKX-55, this predicted structure TKX-55 through quantum chemistry molecular dynamics simulations as well simulated analyzed changes that occur under influence specific solvents habit modification. Based on simulation results, designed five different recrystallization methods prepared recrystallized products morphologies distributions. The growth mechanism was discussed. samples were characterized using scanning electron microscopy, powder x-ray diffraction, infrared spectroscopy techniques. thermal properties tested differential calorimetry thermogravimetric analysis. impact sensitivity sample tested, it found product significantly lower than raw material. Through combination experiment, ultimately obtained three rules, narrow distribution, effectively improved safety particles.

Язык: Английский

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Laser ignition of energetic complexes: impact of metal ion on laser initiation ability

New Journal of Chemistry, Год журнала: 2021, Номер 45(28), С. 12705 - 12710

Опубликована: Янв. 1, 2021

Alkali metal-containing energetic complexes were easy to initiate, followed by the free ligand, whereas alkaline-earth metal exhibited longer initiation delay times.

Язык: Английский

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Heat-induced solid-state polymorphic transition of 4,4′,5,5′- tetranitro-1H,1′H-[2,2′-biimidazole]-1,1′-diamine (DATNBI)

Energetic Materials Frontiers, Год журнала: 2022, Номер 3(2), С. 74 - 83

Опубликована: Май 31, 2022

Polymorphs of energetic materials generally exhibit distinct features, such as density, thermal stability, sensitivity, and detonation performance. These features are important in determining the appropriate applications a given polymorph. To understand stability new high explosive 4,4′,5,5′-tetranitro-1H,1′H- [2,2′-biimidazole]-1,1′-diamine (DATNBI), we systematically investigated its polymorphic transition (PT) under stimulation discovered novel stable γ form DATNBI. The results showed that solid-solid PT path was β→α→γ. In this study, three polymorphs DATNBI were prepared through solvent recrystallization, their processes solution explored. Crystal structure analysis γ-DATNBI suggested special cross-cross grid crystal packing may be main reason for existence at room temperature lack process before chemical decomposition, which starts 240 ​°C. further explore DATNBI, solid phase mechanism analyzed using non-isothermal kinetics. demonstrated two high-temperature processes—β→α α→γ—were not single-step reactions but complex multi-step reactions. activation energy β→α slightly higher than α→γ process. addition, influences different on performance revealed safety should decrease result incorporation γ-DATNBI. This study contributes to understanding behavior evolutionary provides practical support formula design, condition selection, evaluation explosives.

Язык: Английский

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