Aminonitro Groups Surrounding a Fused Pyrazolotriazine Ring: A Superior Thermally Stable and Insensitive Energetic Material

ACS Applied Energy Materials, Journal Year: 2019, Volume and Issue: 2(3), P. 2263 - 2267

Published: Feb. 12, 2019

Nitrogen-rich heterocyclic compounds offer promising potential backbones for constructing various high energy density compounds. Selective diazotization of 3,5-diamino-4-nitropyrazole (1) with tert-butyl nitrite followed by treatment the sodium salt nitroacetonitrile gives rise to a fused pyrazolotriazine ring (5) surrounded amino and nitro groups. Compound 5, confirmed single-crystal X-ray diffraction, has remarkable thermal decomposition temperature 355 °C, 1.90 g cm–3, low impact friction sensitivities. The detonation performance is also superior TATB. These advantages make 5 candidate as heat-resistant explosive.

Language: Английский

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Time for pairing: cocrystals as advanced energetic materials

CrystEngComm, Journal Year: 2016, Volume and Issue: 18(33), P. 6124 - 6133

Published: Jan. 1, 2016

Energetic materials that can store and rapidly release large amounts of chemical energy on demand play a vital role in both military civilian fields. Modern energetic should have high density, heat formation possess molecular stability allow them to be manufactured, stored handled safely. Recently, cocrystallization technology offers promising platform for achieve desired balance between detonation performance low sensitivity. This paper highlights recent developments cocrystals details intermolecular interactions, physical parameters properties. The major part the discussion relates different types including composed molecules solvents, 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)-based azole-based cocrystals, et al. In addition, resonant acoustic mixing (RAM) technique, bead milling spray flash evaporation technique are also introduced as means large-scale production nanosized cocrystals.

Language: Английский

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Hydrogen Bonding in CHON-Containing Energetic Crystals: A Review

Crystal Growth & Design, Journal Year: 2019, Volume and Issue: 19(10), P. 5981 - 5997

Published: Sept. 9, 2019

Hydrogen bonding (HB) universally exists in CHON-containing energetic materials (EMs) and significantly influences their structures, properties, performances. As time proceeds, some new types of EMs such as cocrystals (ECCs) ionic salts (EISs) are thriving currently richening insight into the HB EMs, these reviewed this article well. The intramolecular mostly stable molecules while seldom less molecules; weak abundant HBs dominate intermolecular interactions consolidate crystal packing. For ECCs with neutral heterogeneous molecules, serve one strategies for design. In comparison, EISs greatly strengthened polarity increases ionization. A strong usually enhances molecular stability large π-bonds packing coefficients facilitates reversible H transfer, which is advantageous low mechanical sensitivity. HB-aided π–π stacking that favors sensitivity observed all three kinds including traditional homogeneous EISs. However, a an EM causes ready thereby worsening thermal stability. Thus, influence on can go both ways, there should be balance when HB-containing designed.

Language: Английский

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A Facile and Versatile Synthesis of Energetic Furazan‐Functionalized 5‐Nitroimino‐1,2,4‐Triazoles

Angewandte Chemie International Edition, Journal Year: 2017, Volume and Issue: 56(21), P. 5877 - 5881

Published: April 18, 2017

Abstract An analogue‐oriented synthetic route for the formulation of furazan‐functionalized 5‐nitroimino‐1,2,4‐triazoles has been explored. The process was found to be straightforward, high yielding, and highly efficient, scalable. Nine compounds were synthesized physicochemical energetic properties, including density, thermal stability, sensitivity, investigated, as well performance (e.g., detonation velocities pressures) evaluated by using EXPLO5 code. Among new materials, 4 – 6 11 possess densities, acceptable sensitivities, good performances, thereby demonstrate potential applications secondary explosives.

Language: Английский

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Molecular and Crystal Features of Thermostable Energetic Materials: Guidelines for Architecture of “Bridged” Compounds

ACS Central Science, Journal Year: 2019, Volume and Issue: 6(1), P. 54 - 75

Published: Dec. 27, 2019

Extensive density functional theory (DFT) calculation and data analysis on molecular crystal level features of 60 reported energetic materials (EMs) allowed us to define key descriptors that are characteristics these compounds' thermostability. We see as reminiscent "Lipinski's rule 5", which revolutionized the design new orally active pharmaceutical molecules. The proposed for thermostable EMs a type design, location weakest bond in molecule, well specific ranges oxygen balance, packing coefficient, Hirshfeld surface hydrogen bonding, lattice energy. On this basis, we designed three containing bridged, 3,5-dinitropyrazole moieties, HL3, HL7, HL9, were synthesized, characterized, evaluated small-scale field detonation experiments. best overall performing compound HL7 exhibited an onset decomposition temperature 341 °C has 1.865 g cm–3, calculated velocity maximum pressure 8517 m s–1 30.6 GPa, respectively. Considering HL7's impressive safety parameters [impact sensitivity (IS) = 22 J; friction (FS) 352; electrostatic discharge (ESD) 1.05 J] results experiments, guidelines should further promote rational novel EMs, suitable deep drilling, space exploration, other high-value defense civil applications.

Language: Английский

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A series of energetic cyclo-pentazolate salts: rapid synthesis, characterization, and promising performance

Journal of Materials Chemistry A, Journal Year: 2019, Volume and Issue: 7(20), P. 12468 - 12479

Published: Jan. 1, 2019

A family of cyclo-pentazolate anion-based energetic salts was designed and synthesized by a rapid method, these were evaluated as potential next generation materials.

Language: Английский

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Review of the molecular and crystal correlations on sensitivities of energetic materials

Journal of Hazardous Materials, Journal Year: 2020, Volume and Issue: 398, P. 122910 - 122910

Published: May 14, 2020

Language: Английский

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3D Nitrogen-rich metal–organic frameworks: opportunities for safer energetics

Dalton Transactions, Journal Year: 2015, Volume and Issue: 45(6), P. 2363 - 2368

Published: Dec. 22, 2015

Metal-organic frameworks, particularly those coordinated with nitrogen-rich ligands, are extremely versatile materials. Here the structural factors and performances of 1D 2D energetic MOFs compared briefly 3D species. Advantages hydrothermal in situ synthesis, properties azole-based choices environmentally friendly metal ions for also explored.

Language: Английский

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Relationship between the crystal packing and impact sensitivity of energetic materials

CrystEngComm, Journal Year: 2018, Volume and Issue: 20(6), P. 837 - 848

Published: Jan. 1, 2018

The crystal packing structure–safety (usually represented by sensitivity) relationships of energetic materials (EMs) are requisite to set a basis for tailoring new ones with the desired safety means engineering, because is one two most important properties EMs which there always high concern.

Language: Английский

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Coordination Polymerization of Metal Azides and Powerful Nitrogen-Rich Ligand toward Primary Explosives with Excellent Energetic Performances

Chemistry of Materials, Journal Year: 2017, Volume and Issue: 29(22), P. 9725 - 9733

Published: Nov. 3, 2017

Advancement in explosive systems toward miniaturization and enhanced safety has prompted the development of primary explosives with powerful detonation performance relatively low sensitivities. Energetic coordination polymers (ECPs) as a new type energetic materials have attracted wide attention. However, regulating characters ECPs establishing relationship between structure property remains great challenges. In this study, two isomorphic 2D π-stacked solvent-free polymers, [M(N3)2(atrz)]n (M = Co 1, Cd 2; atrz 4,4′-azo-1,2,4-triazole), were hydrothermally prepared structurally characterized by X-ray diffraction. The compounds exhibit reliable stabilities, remarkable positive enthalpies formation, prominent heats detonation. enthalpy formation 1 is 4.21 kJ·g–1, which higher than those all hitherto known explosives. Repulsive steric clashes sensitive azide ions 2 influence mechanical sensitivities deduced from calculated noncovalent interaction domains. can serve candidates for an approved level safety.

Language: Английский

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