Bis(dinitropyrazolyl)methanes spruced up with hydroxyl groups: high performance energetic salts with reduced sensitivity

Chemical Communications, Год журнала: 2023, Номер 59(95), С. 14110 - 14113

Опубликована: Янв. 1, 2023

Superior derivatives of bispyrazolylmethanes, bis(4-hydroxy-3,5-dinitropyrazolyl)methane and its high-performance energetic salts, were synthesized characterized.

Язык: Английский

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Taming of 4-azido-3,5-dinitropyrazole based energetic materials

Materials Advances, Год журнала: 2023, Номер 5(1), С. 171 - 182

Опубликована: Ноя. 1, 2023

Energetic and physicochemical properties of 4-azido-3,5-dinitropyrazole based energetic compounds were fine-tuned by connecting it to 5-nitramino-1,2,4-oxadiazole moieties via N -methylene- C bridges salt formation strategy.

Язык: Английский

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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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CL-20 analogues: Structure - Thermal stability/decomposition mechanism relationships

Energetic Materials Frontiers, Год журнала: 2024, Номер 5(1), С. 27 - 40

Опубликована: Фев. 26, 2024

The thermal decomposition of a number analogues hexanitrohexaazaisowurtzitan (CL-20), in where one or more N-nitro groups have been replaced by another explosophoric unit (diverse N-alkylnitramine N- trinitroethyl), has studied methods isothermal and non-isothermal kinetics. It was found that replacing the group with even thermally stable substituent leads to decrease stability nitrated hexaazaisowurtzitane framework. suggested distorts symmetry strained cage, which affects strength N–NO2 bond. When less than parent CL-20 is installed, initial stage degradation determined kinetics this substituent. One objects study, 4,10-dinitro-2,6,8,12-tetrakis (2,2,2-trinitroethyl) −2,4,6,8,10,12-hexaazaisowurtzitane (8), synthesized for first time; it fully characterized also confirmed X-ray structural data.

Язык: Английский

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Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(13), С. 9984 - 9997

Опубликована: Янв. 1, 2024

NNP models covering three typical C/H/N/O element HEMs were developed to capture the mechanical and decomposition properties of RDX, HMX CL-20. The trajectory is mainly divided into two stages: pyrolysis oxidation.

Язык: Английский

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Recent advances in the synthesis and performance of 1,2,4,5-tetrazine-based energetic materials

FirePhysChem, Год журнала: 2022, Номер 3(1), С. 78 - 87

Опубликована: Сен. 20, 2022

In recent years, the development of novel advanced energetic materials has significantly shifted toward nitrogen heterocyclic derivatives, which demonstrate a great potential for multipurpose application patterns. Among known heterocycles tetrazine ring is well-known structural scaffold used in preparation various high-energy materials. The majority energy-rich substances incorporating subunit exhibit high thermal stability, good detonation performance and low sensitivity to mechanical stimuli defines their practical usability. this review, main achievements on synthesis tetrazine-based reported last decade are summarized. Potential applications presented compounds especially emphasized.

Язык: Английский

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First Example of 1,2,5‐Oxadiazole‐Based Hypergolic Ionic Liquids: A New Class of Potential Energetic Fuels

Chemistry - A European Journal, Год журнала: 2023, Номер 29(44)

Опубликована: Май 22, 2023

The development of liquid energetic fuels with improved properties is an important topic in space propulsion technologies. In this manuscript, a series ionic liquids incorporating 1,2,5-oxadiazole ring and nitrate, dicyanamide or dinitramide anion was synthesized their physicochemical were evaluated. compounds fully characterized found to have good thermal stabilities (up 219 °C) experimental densities (1.21-1.47 g cm-3 ). Advantageously, 1,2,5-oxadiazole-based high combined nitrogen-oxygen contents 64.4 %), while detonation velocities are on the level known explosive TNT, combustion performance exceeds those benchmark 2-hydroxyethylhydrazinium nitrate. Considering established hypergolicity H2 O2 presence catalyst, insensitivity impact, strong application potential as for

Язык: Английский

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Mechanism of thermal decomposition of 1-tert-butyl- and 1-ethyl-2-methoxydiazene-1-oxides

FirePhysChem, Год журнала: 2022, Номер 3(2), С. 142 - 148

Опубликована: Ноя. 6, 2022

The mechanism of thermal decomposition 1-tert-butyl-2-methoxydiazene-1-oxide and 1-ethyl-2-methoxydiazene-1-oxide was investigated by quantum chemistry methods at the CCSD/aug-cc-pVDZ level. It shown that thermolysis both compounds occurs same – hydrogen atom transfer from CH3 ethyl or tert-butyl group to N-oxide oxygen via a five-membered cyclic transition state in limiting stage. More precise calculations DLPNO-CCSD(T)/aug-cc-pVTZ level were performed for this reaction channel. activation enthalpy all calculation levels channel is 150-170 kJ/mol, which corresponds experimental data. products composition completely coincides with calculated one.

Язык: Английский

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Approaches to 1,4‐Disubstituted Cubane Derivatives as Energetic Materials: Design, Theoretical Studies and Synthesis

Chemistry - An Asian Journal, Год журнала: 2022, Номер 17(17)

Опубликована: Июнь 29, 2022

Novel 1,4-disubstituted cubane derivatives have been designed and selected ones successfully synthesized characterized by various analytical spectroscopic techniques, including single-crystal X-ray analysis. A detailed computational study at B3LYP/6-311++G(d,p) level of theory revealed that all newly possess higher densities, density-specific impulse superior ballistic properties when compared to conventional fuels, for example, RP-1. These compounds also exhibit acceptable kinetic thermodynamic stabilities which were evaluated in terms their HOMO-LUMO energy gap bond dissociation energies, respectively, are TEX many other containing explosophoric groups. results provide novel insights into the possible application cubane-based energetic materials.

Язык: Английский

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Research progress on design, synthesis and performance of energetic polynitro hexaazaisowurtzitane derivatives: Towards improved CL-20 analogues

FirePhysChem, Год журнала: 2023, Номер 4(1), С. 21 - 33

Опубликована: Май 25, 2023

In order to discover of high-energy materials with characteristics that surpass modern benchmarks, it is necessary study the widest range potential structures. The design energetic compounds using high-nitrogen cage scaffolds provides new opportunities. One promising representatives polycyclic multinitragen cages hexaazaisowurtzitane, since most powerful explosive CL-20 based on it. recent years, synthesis analogues has been actively developed. This review presents progress in synthesis, performance and structure-property relationship for polynitro hexaazaisowurtzitanes over past decade.

Язык: Английский

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