Energetic 1,2,4-oxadiazoles: synthesis and properties

Russian Chemical Reviews, Год журнала: 2024, Номер 93(2), С. RCR5109 - RCR5109

Опубликована: Янв. 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.

Язык: Английский

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Two Novel CL-20 Cocrystals with Different Performances Obtained by Molecular Similarity Combined with Hydrogen Bonding Pairing Energy: An Effective Strategy to Design and Screen Energetic Cocrystals

Crystal Growth & Design, Год журнала: 2024, Номер 24(5), С. 1977 - 1986

Опубликована: Фев. 17, 2024

The development of energetic cocrystals currently faces a significant challenge in effectively screening cocrystals. In this study, simple and effective method was utilized to evaluate the possibility cocrystal formation between CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane) azole isomers. This combined molecular similarity with hydrogen bonding pairing energy. As result, two novel cocrystals, namely, (1) 1:2 CL-20/3,4-MDNP (1-methyl-3,4-dinitropyrazole) (2) 2:1 CL-20/3,5-MDNP (1-methyl-3,5-dinitropyrazole), were successfully prepared through solvent evaporation. It is worth noting that 2 exhibits desirable safety detonation properties, making it potential high-energy insensitive explosive substitute for RDX (1,3,5-trinitro-1,3,5-triazacyclohexane). Additionally, work provides feasible rapidly simultaneously offers further insights into design mechanism

Язык: Английский

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Co-agglomerated crystals of cyclic nitramines with the nitrogen rich 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine (BTATz)

Chemical Engineering Journal, Год журнала: 2024, Номер 483, С. 149029 - 149029

Опубликована: Янв. 23, 2024

Язык: Английский

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Progress in Energy−Safety Balanced Cocrystallization of Four Commercially Attractive Nitramines

Crystal Growth & Design, Год журнала: 2024, Номер 24(17), С. 7361 - 7388

Опубликована: Авг. 19, 2024

In 2011, cocrystallization of energetic materials became a hot topic and pathway to overcome the energy−safety contradiction; especially for commercially attractive nitramines, it first preference researchers. The present review focuses on energetic−energetic four CL20, HMX, BCHMX, RDX, structural aspects these cocrystals, their influence thermochemical detonation properties. Cocrystallization has proven be crystal engineering technique achieve safety morphological suitability cocrystals (EECCs). Overall, in most cases, impact sensitivities EECCs are decreased, this is phenomenal change; however, needed adjust with properties slightly, negligible if coformer (EMs) properly chosen. There other notable variations morphologies packing crystals, including key such as relatively high density melting point. These changes occur due binding energy, trigger bond length, cohesive energy during cocrystallization. Researchers highly focused nitramines; earlier reported methods lacking selectivity scalability. When comes adoption industrial scale production EECCs, more difficult. We conducted thorough literature survey. Also we discussed about recently developed VPSZ coagglomeration method, which provides huge opportunity tune performance existing easy up level.

Язык: Английский

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General Graph Neural Network-Based Model To Accurately Predict Cocrystal Density and Insight from Data Quality and Feature Representation

Journal of Chemical Information and Modeling, Год журнала: 2023, Номер 63(4), С. 1143 - 1156

Опубликована: Фев. 3, 2023

Cocrystal engineering as an effective way to modify solid-state properties has inspired great interest from diverse material fields while cocrystal density is important property closely correlated with the function. In order accurately predict density, we develop a graph neural network (GNN)-based deep learning framework by considering three key factors of machine (data quality, feature presentation, and model architecture). The result shows that different stoichiometric ratios molecules in cocrystals can significantly influence prediction performances, highlighting importance data quality. addition, complementary not suitable for augmenting molecular representation prediction, suggesting strategy needs consider whether extra features sufficiently supplement lacked information original representation. Based on these results, 4144 1:1 stoichiometry ratio are selected dataset, supplemented augmentation exchanging pair coformers. determined learn train GNN-based model. Global attention introduced further optimize space identify atoms realize interpretability Benefited advantages, our outperforms competitive models exhibits high accuracy unseen cocrystals, showcasing its robustness generality. Overall, work only provides general tool experimental investigations but also useful guidelines application. All source codes freely available at https://github.com/Xiao-Gua00/CCPGraph.

Язык: Английский

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Unraveling the Atypical Cocrystal Transformation Process and Mechanism of Cl-20 and Hmx in Solid Propellant Formulations

Опубликована: Янв. 1, 2025

Язык: Английский

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High Energy Density with Low Mechanical Sensitivity: A Novel Energetic Cocrystal Composed of CL-20 and FOX-7 Obtained by Electrostatic Spray Method

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142138 - 142138

Опубликована: Март 1, 2025

Язык: Английский

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Desensitization of HMX crystals by formation of co-particles with insensitive LLM-105 or FOX-7

Chemical Engineering Journal, Год журнала: 2025, Номер unknown, С. 163451 - 163451

Опубликована: Май 1, 2025

Язык: Английский

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Unraveling the Atypical Co-crystal Transformation Process and Mechanism of CL-20 and HMX in Solid Propellant Formulations

Journal of Materials Research and Technology, Год журнала: 2025, Номер unknown

Опубликована: Май 1, 2025

Язык: Английский

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Research progress and prospect of explosive crystallization (2022-present)

Energetic Materials Frontiers, Год журнала: 2024, Номер 5(2), С. 147 - 157

Опубликована: Май 30, 2024

To meet the requirements of explosives in military and civilian fields, researchers are committed to improving comprehensive performance explosives. The explosive crystals can be significantly improved by regulating structure morphology single-compound as well compounding crystals. According related research on at home abroad from 2022 now, development crystal composites explosives' morphology, particle size, form regulation study were reviewed. encompass both complex consisting a two separate types Simultaneously, main problems encountered also analyzed, such deficiency systematic broadly applicable methods theories. Finally, future direction was envisioned, with aim providing guidance for production, handling, application

Язык: Английский

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