Combined X-ray Crystallographic and Periodic DFT Study of Supramolecular Organization and Intermolecular Interactions in Crystalline Peroxosolvates of (Nitropyrazolyl)furazans DOI
Alexander G. Medvedev, Petr V. Prikhodchenko, Igor L. Dalinger

и другие.

Crystal Growth & Design, Год журнала: 2025, Номер 25(5), С. 1394 - 1405

Опубликована: Фев. 24, 2025

Hydrogen peroxide is a source of active oxygen, which can optimize the negative oxygen balance energy compounds and improve their detonation properties due to formation crystalline peroxosolvates. This approach has been recently proposed but remains unexplored because number hydrogen adducts energetic very limited. Due its acidic nature, usually forms stable peroxosolvates with basic or amphoteric coformers. Herein, compounds, (nitropyrazolyl)furazanes C6H5N5O3·H2O2 (1·H2O2), C6H4N6O5·H2O2 (2·H2O2), 5(C5H2N6O5)·H2O2 (3·1/5H2O2), were obtained, crystal structures determined. Crystal packings 1–3 are based on same supramolecular synthon formed by molecule three adjacent In this unit, H2O2 bonds: one furazan ring as proton donor two pyrazolyl fragments both acceptor. Analysis metric parameters H-bonds in previously published isostructural hydrates 1·H2O 2·H2O indicates predominant nature Periodic density functional theory (DFT) calculations reveal that total sum bonds up 10 kJ mol–1 higher than bond acceptor, reflecting H2O2. The contribution molecules lattice resulting about 40–45%. 1·H2O2 exhibits improved estimated comparison unsolvated 1, whose structure was also

Язык: Английский

QSPR models for sublimation enthalpy of energetic compounds DOI
Rui Liu,

Yuechuan Tang,

Jie Tian

и другие.

Chemical Engineering Journal, Год журнала: 2023, Номер 474, С. 145725 - 145725

Опубликована: Авг. 28, 2023

Язык: Английский

Процитировано

12
Transferring the available fused cyclic scaffolds for high—throughput combinatorial design of highly energetic materials via database mining DOI
Linyuan Wen, Tao Yu, Weipeng Lai

и другие.

Fuel, Год журнала: 2022, Номер 324, С. 124591 - 124591

Опубликована: Май 13, 2022

Язык: Английский

Процитировано

19
Simple and energetic: Novel combination of furoxan and 1,2,4-triazole rings in the synthesis of energetic materials DOI Creative Commons
Alexander А. Larin, Ivan V. Ananyev,

Ekaterina V. Dubasova

и другие.

Energetic Materials Frontiers, Год журнала: 2022, Номер 3(3), С. 146 - 153

Опубликована: Авг. 17, 2022

Two novel representatives of energetic (1,2,4-triazolyl)furoxans were prepared from the readily available (furoxanyl)amidrazones. Synthesized compounds thoroughly characterized with IR and multinuclear NMR spectroscopy, elemental analysis X-ray diffraction data. Analysis structural features supported by quantum-chemical calculations revealed main reasons for experimentally observed difference in thermal stability mechanical sensitivity both compounds. It was found that 3-cyano-4-(1H-1,2,4-triazol-3-yl)furoxan is more thermally stable (Td: 229 ​°C) than 4-azido-3-(1H-1,2,4-triazol-3-yl)furoxan 154 latter compound also sensitive to impact friction. In addition, heterocyclic assemblies have high detonation parameters (vD: 7.0–8.0 ​km·s−1; p: 22–29 ​GPa) exceeding those benchmark explosives trinitrotoluene hexanitrostilbene which enable their usability various applications.

Язык: Английский

Процитировано

19
Elaboration, Characterization and Thermal Decomposition Kinetics of New Nanoenergetic Composite Based on Hydrazine 3-Nitro-1,2,4-triazol-5-one and Nanostructured Cellulose Nitrate DOI Creative Commons
Ahmed Fouzi Tarchoun, Djalal Trache, Amir Abdelaziz

и другие.

Molecules, Год журнала: 2022, Номер 27(20), С. 6945 - 6945

Опубликована: Окт. 17, 2022

This research aims to develop new high-energy dense ordinary- and nano-energetic composites based on hydrazine 3-nitro-1,2,4-triazol-5-one (HNTO) nitrated cellulose nanostructured nitrocellulose (NC NMCC). The elaborated energetic formulations (HNTO/NC HNTO/NMCC) were fully characterized in terms of their chemical compatibility, morphology, thermal stability, performance. experimental findings implied that the designed HNTO/NC HNTO/NMCC have good compatibilities with attractive characteristics such as density greater than 1.780 g/cm3 impact sensitivity around 6 J. Furthermore, theoretical performance calculations (EXPLO5 V6.04) displayed optimal composition as-prepared yielded excellent specific impulses detonation velocities, which increased from 205.7 s 7908 m/s for 209.6 8064 HNTO/NMCC. Moreover, deep insight multi-step kinetic behaviors was provided measured DSC data combined isoconversional methods. It is revealed both undergo three consecutive exothermic events satisfactory activation energies range 139-166 kJ/mol 119-134 Overall, this developed nanoenergetic composite nanostructure could serve a promising candidate practical applications solid rocket propellants explosives.

Язык: Английский

Процитировано

18
Thermal behaviors, thermal decomposition mechanism, kinetic model analysis and thermal hazard prediction of 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (TATOT) DOI
Jianwei Zhang, Ling Chen, Jing Yang

и другие.

Thermochimica Acta, Год журнала: 2023, Номер 724, С. 179515 - 179515

Опубликована: Апрель 16, 2023

Язык: Английский

Процитировано

10
Elucidating the characteristics of a promising nitrate ester polysaccharide derived from shrimp shells and its blends with cellulose nitrate DOI
Ahmed Fouzi Tarchoun, Djalal Trache, Mohamed Abderrahim Hamouche

и другие.

Cellulose, Год журнала: 2023, Номер 30(8), С. 4941 - 4955

Опубликована: Апрель 18, 2023

Язык: Английский

Процитировано

10
Pyrazine 1,4-Dioxide is a Prolific Cocrystal Former and Energetic Material Itself DOI
Константин А. Моногаров, Igor N. Melnikov,

Ирина А. Вацадзе

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер 24(2), С. 741 - 746

Опубликована: Янв. 2, 2024

Pyrazine 1,4-dioxide (PZDO) is a chemical frequently employed as coformer in cocrystal design. It has two N-oxide fragments that signify potential hazards, but we found no information about it prior literature. Therefore, investigate the thermal behavior, thermochemical properties, and mechanical sensitivity of title compound. We demonstrate material explodes standard impact tests at certain drop energy. By level its computed energetic potential, PZDO approaches benchmark trinitrotoluene. screened ten materials for formation with using analysis methods predicted three novel cocrystals. However, failed to grow X-ray quality crystals by conventional approach due significantly differing solubility other components common solvents. Two suitable coarse cocrystals 3,4-dinitropyrazole/PZDO 3,5-dinitropyrazole/PZDO were finally prepared resublimation (vacuum recondensation preformed comelt), structure reported. Overall, characterize an highlight risks associated The preparation via gas phase route, although laborious, may be effective when traditional (via solution) fails.

Язык: Английский

Процитировано

4
Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules DOI Creative Commons

Peihao Cheng,

Yunhe Jin, Dongqi Wang

и другие.

RSC Advances, Год журнала: 2025, Номер 15(15), С. 11645 - 11654

Опубликована: Янв. 1, 2025

This study combined quantum chemical calculations and machine learning models to identify three bistetrazole-based energetic molecules with high potential from a set of 35 322 molecules.

Язык: Английский

Процитировано

0
Novel family of nitrogen-rich energetic (1,2,4-triazolyl) furoxan salts with balanced performance DOI Creative Commons
Alexander А. Larin, Алла Н. Пивкина, Ivan V. Ananyev

и другие.

Frontiers in Chemistry, Год журнала: 2022, Номер 10

Опубликована: Сен. 12, 2022

Nitrogen-rich energetic materials comprised of a combination several heterocyclic subunits retain their leading position in the field science. In this regard, preparation novel high-energy with balanced set physicochemical properties is highly desired. Herein, we report synthesis new series salts incorporating (1,2,4-triazolyl) furoxan core and complete evaluation properties. All target were well characterized IR multinuclear NMR spectroscopy elemental analysis, while compound 6 was further by single-crystal X-ray diffraction study. Prepared nitrogen-rich have high thermal stability (up to 232°C), good experimental densities 1.80 g cm-3) positive enthalpies formation (344-1,095 kJ mol-1). As result, synthesized detonation performance (D = 7.0-8.4 km s-1; p 22-32 GPa), sensitivities impact friction are quite low.

Язык: Английский

Процитировано

15
EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials DOI Creative Commons
Xin Huang, Wen Qian, Jian Liu

и другие.

Energetic Materials Frontiers, Год журнала: 2023, Номер unknown

Опубликована: Сен. 1, 2023

Large-scale data demonstrates great significance for the discovery of novel energetic materials (EMs). However, open-source databases EMs are not readily available. In pursuit high-performance before synthetic attempts in laboratory, theoretically predicted properties and experimental results that can be easily accessed desired. Herein, a benchmark informatics platform EMs, namely EM Database, has been developed purpose storage sharing. Database v1.0 currently contains approximately 100000 unique compounds obtained through quantum chemistry (QC) calculations about 10000 extracted from literature. The QC database were via ground-state density functional using B3LYP/6-31G(d,p) method. These include geometrical conformation, electronic structures, (i.e., crystal density, enthalpy sublimation, molar heat formation, detonation pressure, velocity, heat, volume) models quantitative structure-property relationships. manually collected literature then doubly curated by our project team members. physicochemical, thermal, combustion, detonation, spectra, sensitivity properties. this paper, we also discuss techniques constructing present fundamental features database. is expected to serve as an effective forthcoming research on EMs.

Язык: Английский

Процитировано

9