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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. 2023. Vol. 29. No. 44. Article e202300948.
The development of liquid energetic fuels with improved properties is an important topic in space propulsion technologies. In this manuscript, a series of energetic ionic liquids incorporating a 1,2,5-oxadiazole ring and nitrate, dicyanamide or dinitramide anion was synthesized and their physicochemical properties were evaluated. The synthesized compounds were fully characterized and were found to have good thermal stabilities (up to 219 °C) and experimental densities (1.21–1.47 gcm 3). Advantageously, 1,2,5-oxadiazole-based ionic liquids have high combined nitrogen-oxygen contents (up to 64.4 %), while their detonation velocities are on the level of known explosive TNT, and combustion performance exceeds those of benchmark 2-hydroxyethylhydrazinium nitrate. Considering the established hypergolicity with H2O2 in the presence of a catalyst, and insensitivity to impact, synthesized ionic liquids have strong application potential as energetic fuels for space technologies.
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Milevskii N. et al., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704
The use of hydrophobic deep eutectic solvents (DESs) as extractants for metal ion separation is largely due to the ease of their preparation and the possibility of modifying them depending on the composition of the metal mixture to be separated. However, the most common approach to DES modification involves the replacement of the extractant, while ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Golubev A. V. et al., Russian Journal of Inorganic Chemistry 2026 Vol. 71 P. 724–736
Two voluminous polymer silver(I) salts of perchlorinated dodecoborate clusters, {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n (1) and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n (2) were synthesized. The 35Cl nuclear quadrupole resonance (NQR) spectroscopy supplemented with the X-ray diffraction data was applied for identifying and analyzing noncovalent interactions Cl···X in these salts. Whereas in X-ray diffraction, noncovalent interactions are associated with the presence of the shortened ...
Added: October 2, 2026
Мальцева В. Е., Rozhkov A., Ananyev I. et al., Inorganic Chemistry 2026 Vol. 65 No. 22 P. 12484–12496
Despite the well-established importance of chalcogen bonding in crystal engineering and supramolecular chemistry, experimental charge density data for TeII-centered chalcogen bonds have remained entirely absent, leaving the electronic nature of these interactions uncharacterized at the level of directly measured electron density. Here, we report the first high-resolution X-ray diffraction (HRXRD) study of TeII-centered chalcogen bonds, ...
Added: October 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Solizoda I. A. et al., Metals and Materials International 2026 P. 1–9
Off-stoichiometric boron-doped chemically complex intermetallic alloys (CCIMAs) have recently emerged as a new avenue for overcoming the low temperature brittleness of ordered superlattices. However, their behavior at high temperatures remains unexplored. In this study, a novel (Ni39.6Co29.3Cr10Al15.8Ta3.3Nb2)98.5B1.5 CCIMA was prepared and its oxidation resistance over a wide temperature range (500 °C–950 °C) was studied. The ...
Added: October 1, 2026
Kashpurovich I., Oleynichenko A., Stegailov V., Supercomputing Frontiers and Innovations 2026 Vol. 13 No. 1 P. 52–73
We report a high-performance implementation of the resolution-of-the-identity Hartree–Fock method that fully exploits the permutational symmetry of three-center electron repulsion integrals (ERI). The present implementation adopts a hybrid MPI+OpenMP parallelization strategy. Two different algorithmic approaches (with and without the pre-transformation of ERIs) are compared. A custom data layout introduced previously is employed. Designed to efficiently ...
Added: September 28, 2026
Li Y., Han J., Zaman N. et al., ACS Applied Materials & Interfaces 2026 Vol. 18 No. 39 P. 54241–54251
The development of lead sulfide (PbS) quantum dot (QD) photodetectors for short-wave infrared (SWIR) applications has been fundamentally limited by the thermodynamic instability of large PbS QD facets, which leads to aggregation and epitaxial fusion. In this work, robust thermodynamic stabilization was achieved by introducing methylammonium chloride (MACl) in PbS QD surface passivation, as validated ...
Added: September 26, 2026
Титенкова К., Турпаков Е. А., Чаплыгин Д. А. et al., Organic Letters 2025 Vol. 27 No. 17 P. 4434–4438
A new method for the synthesis of rare mesoionic heterocycles, namely, 1,2,3-triazolium-5-olates, via electrochemically induced intramolecular N–N bond formation was realized. The process involves electrooxidative cyclization of the readily available α-aminocarbonyl hydrazones, occurs under mild conditions, and enables the preparation of a diverse series of target mesoionics. Additionally, 1,2,3-triazolium-5-olates demonstrated high thermal stability (up to ...
Added: February 22, 2026
Sofya P. Balabanova, Alexey A. Voronin, Churakov A. et al., CrystEngComm 2024 Vol. 25 P. 3349–3362
A comparative study of experimentally established structures, stability and energetic performance of ammonium and hydrazinium salts of 4H-[1,2,3]triazolo[4,5-c][1,2,5]oxadiazole (triazolofurazan, TF) as well as its N-oxide and N-nitroimide was performed. The aim of this study was to reveal the structure–property relationships of heterocyclic systems by the example of triazolofurazan derivatives. It was shown that the introduction of N-oxide oxygen ...
Added: March 7, 2025
Балабанова С. П., Voronin A., Churakov A. et al., Mendeleev Communications 2024 Vol. 34 No. 6 P. 862–864
Two thermostable representatives of methyl-substituted triazolofurazan derivatives with zwitterionic N+N– bonds were obtained via the thermal cyclization of N,N’-bis(azidofurazanyl)-N-methyltriazene. 5-(N-Azidofurazanyl-N-methylamino)triazolofurazan was the product of known intramolecular reaction of neighboring azido and azo groups. Its isomer with methyl group in the triazolofurazan core was formed in the course of new cyclization of azido and triazene groups representing an original NN ...
Added: March 7, 2025
Sidunets Y., Melekhina V., Leonid L. Fershtat, Beilstein Journal of Organic Chemistry 2024 Vol. 20 P. 2342–2348
A straightforward protocol for the synthesis of a previously unknown [1,2,5]oxadiazolo[3,4-d][1,2,3]triazin-7(6H)-one heterocyclic system was developed. The described approach is based on tandem diazotization/azo coupling reactions of (1,2,5-oxadiazolyl)carboxamide derivatives bearing both aromatic and aliphatic substituents. The NO-donor ability of the synthesized furoxano[3,4-d][1,2,3]triazin-7(6H)-ones was additionally evaluated. The elaborated method provides access to novel nitrogen heterocyclic compounds with potential applications as ...
Added: February 20, 2025
Deltsov I., Ivan V. Ananyev, Meerov D. et al., Journal of Organic Chemistry 2023 Vol. 89 No. 1 P. 174–182
A majority of known and newly synthesized energetic materials comprise polynitrogen or nitrogen–oxygen heterocycles with various explosophores. However, available structural combinations of these organic scaffolds are finite and are about to reach their limits. Herein, we present the design and synthesis of a series of sulfur-containing polyazole structures comprising 1,3,4-thiadiazole and furazan rings linked by ...
Added: June 24, 2024
Khakimov D., Leonid L. Fershtat, Pivina T., Physical Chemistry Chemical Physics 2023 Vol. 25 No. 46 P. 32071–32077
Modeling of the structure of molecules and simulation of crystal structure followed by the calculation of the enthalpies of formation for 21 salts of three high-energy tetrazole 1N-oxides: 5-nitro-1-hydroxy-1H-tetrazole 1a–1g, 5-trinitromethyl-1-hydroxy-1H-tetrazole 2a–2g and 6-amino-3-(1-hydroxy-1H-tetrazol-5-yl)-1,2,4,5-tetrazine 1,5-dioxide 3a–3g was performed. The methods of quantum chemistry and the method of atom–atom potentials were used. Structural search for optimal ...
Added: November 22, 2023
Epishina M., Kulikov A., Ivan V. Ananyev et al., Dalton Transactions 2023 Vol. 52 No. 22 P. 7673–7683
The preparation of multipurpose high-energy materials for space technologies remains a challenging task and such materials usually require special precautions and fine tunability of their functional properties. To unveil new opportunities en route to high-performance energetic materials, novel potential melt-castable explosives and energetic plasticizers incorporating a (1,2,3-triazolyl)furazan scaffold enriched with nitro and nitratomethyl explosophoric functionalities ...
Added: October 7, 2023
Voronin A., Sofya P. Balabanova, Fedyanin I. et al., Molecules 2022 Vol. 27 No. 19 Article 6287
A strategy for the synthesis of 5-((2-cyanoethyl)-X-amino)-[1,2,3]triazolo[4,5-c][1,2,5]oxadiazol-5-ium-4-ides (X = H; CH2CH2CN; NO2 (4a); CN (4b); CO2Et (4c)) starting from 3-amino-4-azido-1,2,5-oxadiazole was developed. The key step in this strategy is the intramolecular thermolytic cyclization of the azido group and the bis(2-cyanoethyl)triazene group. Removal of the 2-cyanoethyl protecting group from amides 4a–c gave potassium salt of the corresponding nitramide and ...
Added: January 31, 2023
Churakov A., Klenov M., Aleksey A. Voronin et al., , in: Nitrogen-Rich Energetic Materials.: Wiley, 2022. P. 139–187.
1,2,3,4-Tetrazine is considered as a promising scaffold for the construction of new high-energy materials, which possess high and, in some cases, record detonation performance. In this chapter, recent state-of-the-art methods for the synthesis of tetrazines, their 1,3-dioxides, benzo- and hetero-annulated derivatives, as well as their reactivity are summarized. Some physicochemical properties along with their spectral ...
Added: January 31, 2023
Muravyev N., Pronkin D., Klenov M. et al., Physical Chemistry Chemical Physics 2023 Vol. 25 No. 5 P. 3666–3680
A number of new high-performing energetic materials possess explosophoric functionalities, high nitrogen content, and fused heterocyclic blocks. Two representatives of these materials have been synthesized recently, namely, 1,2,9,10-tetranitrodipyrazolo[1,5-d:5′,1′-f][1,2,3,4]-tetrazine (1) and 2,9-dinitrobis([1,2,4]triazolo)[1,5-d:5′,1′-f][1,2,3,4]tetrazine (2). The thermal stability of these energetic materials bearing the N–N–N = N–N–N fragment and three closely related compounds has been investigated for the ...
Added: January 31, 2023
Муравьев Н. В., Fershtat L., Далингер И. Л. et al., Crystal Growth & Design 2022 Vol. 22 No. 12 P. 7349–7362
Cocrystal design is an important and well-developed approach in the pharmaceutical industry. Energetic materials can be thought of as unique and challenging objects for cocrystal engineering since abundant explosophoric functionalities prevent exploiting common supramolecular synthons. Screening of cocrystal formation using thermal analysis methods is investigated. A few approaches from the literature are combined in a ...
Added: November 2, 2022
Larin A. A., Fershtat L., Energetic Materials Frontiers 2021 Vol. 2 No. 1 P. 3–13
In recent years, the development of novel advanced high-energy density materials has significantly shifted toward nitrogen-containing heterocyclic derivatives, which demonstrate a great potential for multipurpose application patterns. Among known heterocycles hydroxytetrazole is of special importance due to its high nitrogen-oxygen content and a possibility to serve as anion counterpart and to form a diverse array ...
Added: October 10, 2022
Fershtat, Leonid L., Teslenko F., Synthesis 2021 Vol. 53 No. 20 P. 3673–3682
Five-membered heterocyclic N-oxides attract special attention due to their significant potential applications in medicinal chemistry and advanced materials science. In this regard, novel methods for their synthesis and functionalization are in constant demand. In this short review, recent state-of-the-art achievements in the chemistry of isoxazoline N-oxides, 1,2,3-triazole 1-oxides and 1,2,5-oxadiazole 2-oxides are summarized. The main ...
Added: September 12, 2022
Larin A. A., Shaferov A. V., Monogarov K. A. et al., Mendeleev Communications 2022 Vol. 32 No. 1 P. 111–113
A series of novel, structurally diverse 1,2,4- and 1,2,5-oxadiazole assemblies was synthesized from readily available furoxanyl precursors. Experimentally determined physico-chemical properties and calculated detonation parameters showed an application potential of the prepared nitrogen-oxygen molecular systems as promising energetic materials. ...
Added: September 11, 2022
Larin A., Shaferov A., Epishina M. et al., ACS Applied Energy Materials 2020 Vol. 3 No. 8 P. 7764–7771
Several energy-rich bifuroxans incorporating nitro and azido functionalities have been synthesized and thoroughly characterized by IR and multinuclear NMR spectroscopy, elemental analyses, single-crystal X-ray diffraction, and differential scanning calorimetry. N-oxide regiochemistry was employed to design the tunable azido(nitro)bifuroxans with different physicochemical and energetic properties. All synthesized compounds have high enthalpies of formation (449-777 kJ mol(-1)) ...
Added: April 12, 2021