Packing coefficient determining the packing density difference of CHON-containing isomers

Energetic Materials Frontiers, Год журнала: 2024, Номер unknown

Опубликована: Фев. 1, 2024

Packing density is a basic property of substances and acts as one important decisive factors service performances. This work focuses upon the determining packing at premise CHON-containing isomers with same chemical composition. It found that, for group isomers, molecular densities vary much less than coefficients densities, regardless significant difference structure therein. Thus, coefficient governs density, strategy based on data analysis elevating it proposed, such introduction strong dense hydrogen bonds formation internal salt. Additionally, C=O beneficial increasing while reducing energy release, thus can hardly be considered in energetics. Hopefully, this will deepen understanding offer new avenue designing high compounds.

Язык: Английский

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Theoretical study on highly nitrated sensitive pyrazole isomers in the presence of external electric field

Journal of Molecular Modeling, Год журнала: 2025, Номер 31(2)

Опубликована: Янв. 8, 2025

Язык: Английский

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Combination of Trinitromethyl Groups and Fused-Ring Skeletons for Construction of High-Energy and Low-Sensitivity Energetic Compounds

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Фев. 26, 2025

Язык: Английский

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N-Acetonylnitropyrazolecarboxylic acids in the selective synthesis of N-acetonyl-3-R-5-nitropyrazolyl-1,2,4-oxadiazoles

Russian Chemical Bulletin, Год журнала: 2024, Номер 73(5), С. 1362 - 1373

Опубликована: Май 1, 2024

Язык: Английский

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Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy

Defence Technology, Год журнала: 2024, Номер unknown

Опубликована: Июль 1, 2024

Energetic compounds bearing the trinitromethyl group are garnering broad attraction as potential candidates for a new generation of high energy dense oxidizers. In this work, an effective dual modulation strategy involving both molecular isomerization and crystal morphology control was employed to design optimize trinitromethyl-oxadiazole with improved comprehensive performance. Utilizing strategy, 3,5-bis(trinitromethyl)-1,2,4-oxadiazole (3) synthesized, resulting in formation two distinct morphologies (needle sheet) corresponding forms (3-a 3-b). Encouragingly, while maintaining ultra-high oxygen balance (21.73%), 3 achieves impressive densities (1.97–1.98 g/cm3). To our knowledge, density 1.98 g/cm3 3-a sets record among that nitrogen-rich monocyclic compounds. Notably, practical prediction creatively introduced guide experimental crystallization conditions 3, increasing impact sensitivity friction from 1 J 80 N (3-a) 10 240 (3-b), respectively. Additionally, structural analyses theoretical calculations were conducted elucidate reasons differences between 3-b stability. This work provides efficient enhance performance derivatives, broadening path expanding toolbox energetic materials.

Язык: Английский

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Understanding the Stability of Highly Nitrated Sensitive Pyrazole Isomers

Organic Letters, Год журнала: 2024, Номер 26(28), С. 5946 - 5950

Опубликована: Июль 9, 2024

Two energetic isomers of chemically unstable 3,5-bis(dinitromethyl)-4-nitro-1

Язык: Английский

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Energetic Nitrated Azole Assemblies: Linear Alliance of Isomeric Furazan-1,2,4-triazole-pyrazole Combinations

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

Опубликована: Ноя. 19, 2024

While the effect of isomerism on properties energetic molecules has long been recognized, use this phenomenon to deliberately improve performance materials now approached. Here, we report development effective protocols for preparation isomeric compounds with a furazan-triazole-pyrazole framework, which differ in binding points these subunits and position nitro group. The two synthesized isomers readily form X-ray quality crystals solvates DMSO water, but only one isomer was able give unsolvated crystals. Significant differences molecular geometry noncovalent interactions due solvent incorporated into crystal lattice are highlighted. ambiguity evaluating structure–property relationships single compound from data its solvate is demonstrated. first time, 3-(5-(5-(3,4-dinitro-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl)-4-nitrofurazan (6), greater interest because, unlike other isomer, it not hygroscopic higher density. Isomer 6 shock sensitivity detonation velocity similar those RDX, more thermally stable insensitive friction.

Язык: Английский

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Energetic azine N-oxides: State-of-the-art achievements in the synthesis and performance

Chemical Engineering Journal, Год журнала: 2024, Номер unknown, С. 158859 - 158859

Опубликована: Дек. 1, 2024

Язык: Английский

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Assembling of Nitropyrazoles into Tetranitroacetimidic Acid (TNAA): A Pathway to High-Performance Energetic Oxidizers through Dual C/N-Functionalization

Organic Letters, Год журнала: 2024, Номер 26(31), С. 6591 - 6596

Опубликована: Июль 30, 2024

In this work, incorporating nitropyraozles into tetranitroacetimidic acid (TNAA) resulted in two analogues of isomeric TNAA-like compounds (3 and 5). These exhibit excellent densities, detonation performance, high specific impulse, which are promising high-energy oxidizers that comparable to AP ADN. This structural modification strategy may have the potential contribute significantly development versatile, high-performance energetic oxidizers.

Язык: Английский

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First Alliance of Pyrazole and Furoxan Leading to High-Performance Energetic Materials

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер unknown

Опубликована: Сен. 25, 2024

Nitrogen heterocyclic scaffolds retain their leading position as valuable building blocks in material science, particularly for the design of small-molecule energetic materials. However, search more balanced combinations directly linked cores is far from being exhausted and aims to reach ideally high-energy substances. Herein, we present synthetic route novel pyrazole-furoxan framework enriched with nitro groups demonstrate a promising set properties, viz., good thermal stability, acceptable mechanical sensitivity, high detonation performance. In-depth crystal analysis showed that isomers having lower-impact sensitivity values both types regioisomeric pairs are those exocyclic furoxan oxygen atom closer pyrazole ring. Owing favorable combination densities (1.83-1.93 g cm

Язык: Английский

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