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Pushing the Energy-Sensitivity Balance with High-Performance Bifuroxans
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)) and attractive performances, as evidenced by the high detonation velocities (8.95-9.75 km s(-1)) and Champan-Jouguet pressures (35-45 GPa). The most powerful energetic material in this series is 4,4'-dinitro-3,3'-bifuroxan. This hydrogen-free molecule (C4N6O8) exhibits an outstanding heat of explosion value of 15.3 kJ cm(-1), far exceeding the top energetic material hexanitrohexaazaisowurtzitane CL-20. At the same time, the impact and friction sensitivities of 4,4'-dinitro-3,3'-bifuroxan were deemed acceptable for practical use. Overall, 4,4'-dinitro-3,3'-bifuroxan breaks a general trend called the "energy-sensitivity rule", which describes a linear increase of the mechanical sensitivity with a growth of the energetic content of the molecule, and, thus, offers great promise for future applications.
Krasnov L., Malikov D., Kiseleva M. et al., Journal of Medicinal Chemistry 2026 Vol. 69 No. 8 P. 8838–8851
In this work, we developed a straightforward data-driven approach to predict the cytotoxicity of metal complexes based entirely on their (metal + ligands) composition. To this end, we have manually curated MetalCytoToxDB─a comprehensive experimental database comprising 26,500 IC50 values for 7050 metal complexes against 754 cell lines from 1921 articles. Based on these, machine learning ...
Added: April 23, 2026
Novikov A., Inorganic Chemistry Communications 2026 Article 116670
The reaction of copper(I) phenylacetylide [PhC ≡ CCu]n with the 2-pyridylphosphines (tBu2PyP and Ph2PyP) offers a straightforward route to structurally diverse clusters. With tBu2PyP, a trinuclear cluster [Cu3(C ≡ CPh)3(tBu2PyP)3] featuring a Cu3 triangular was isolated. Surprisingly, the reaction of [PhC ≡ CCu]n with Ph2PyP yields two isomeric clusters [Cu4(C ≡ CPh)4(Ph2PyP)4] with tetrahedral or zigzag-arranged Cu4 cores. Upon prolonged storage in acetonitrile, the tetrahedral Cu4 cluster converts to ...
Added: April 22, 2026
Kopoleva E., Sergey A. Tsymbal, Kuchur O. et al., Drug Delivery and Translational Research 2026 P. 1–16
Multidrug resistance (MDR) remains one of the principal challenges in cancer chemotherapy, necessitating new strategies to restore drug efficacy. In this study we developed and characterize a redox-responsive nanoplatform based on trithiocyanuric acid and polyethylene glycol (TTCA-PEG NPs) as a potential tool to overcome MDR and provide a biocompatible delivery system for conventional antitumor drugs. ...
Added: April 20, 2026
Novikov A., Russian Journal of Organic Chemistry 2026 Vol. 62 Article 12
The dipolar [3+2]-cycloaddition reactions of 3-aroylpyrrolo[2,1-c][1,4]benzothiazine-1,2,4-triones with diarylnitrones lead to the formation of benzo[b]isoxazolo[5',4':2,3]pyrrolo[1,2-d][1,4]thiazines. The reac- tion proceeds stereoselectively to form exclusively the (2aS*,3R*,5aS*) diastereomers. Density functional theory computations for the model reaction showed that the (2aS*,3R*,5aS*) diastereomers are both kinetically and thermodynamically preferred over the alternative (2aS*,3S*,5aS*) diastereomers. At room temperature in solution, the ...
Added: April 19, 2026
Makarov D. M., Kalikin N., Gurikov P. et al., Journal of Supercritical Fluids 2026 Vol. 235 Article 106979
Supercritical CO2 (scCO2 ) is an environmentally friendly solvent, but its low polarity limits the solubility of polar compounds. Cosolvents are commonly used to enhance solvation capability, yet comprehensive datadriven studies are scarce. We compiled the largest dataset to date — 4401 experimental solubility records with 22 cosolvents for 93 nonionic solutes, plus 4855 records ...
Added: April 19, 2026
Kalikin N., Брандышев П. Е., Budkov Y., Journal of Chemical Physics 2026 Vol. 164 Article 154904
This study presents a mean-field theory for zwitterionic polymer solutions confined within attractive slit-like nanopores. Building upon our prior model for self-coacervation [Budkov et al., Soft Matter 19, 3281–3289 (2023)], we demonstrate that strong electrostatic dipole–dipole correlations between monomeric units, coupled with attraction to pore walls, can induce capillary-driven liquid–liquid phase separation inside the pore—a ...
Added: April 18, 2026
Metlina D., Metlin M., Korshunov V. et al., Dalton Transactions 2025 Vol. 54 No. 9 P. 3812–3826
We synthesized and investigated a new series of Sm3+ 1,3-diketonate complexes with CnF2n+1-homologous thiophene-containing ligands. A clear correlation was found between the number of fluorine atoms in the 1,3-diketone's carbon chain and the luminescent properties of the samarium(III) complexes. The ligand modification method employed facilitates targeted and significant enhancements in the photoluminescence quantum yield (PLQY). ...
Added: March 24, 2026
Polikovskiy T., Gontcharenko V., Korshunov V. et al., Materials Chemistry Frontiers 2025 Vol. 9 No. 23 P. 3443–3459
Conventional thermal sensors often face limitations due to their reliance on direct contact and restricted measurement ranges, leading to the emergence of novel techniques like luminescence thermometry. However, sensitivity of luminescent thermometers is limited by the only used Boltzmann-based Mott–Seitz model, which is imperfect. To overcome this, we complemented Mott–Seitz model applying machine learning algorithms, ...
Added: March 24, 2026
Chowde Gowda C., Alexey Kartsev, Tiwari N. et al., Small 2024 Vol. 20 No. 47 Article 2405197
A vast majority of electrical devices have integrated magnetic units, which generate constant magnetic fields with noticeable vibrations. The majority of existing nanogenerators acquire energy through friction/mechanical forces and most of these instances overlook acoustic vibrations and magnetic fields. Magnetic two-dimensional (2D) tellurides present a wide range of possibilities for devising a potential flexible energy ...
Added: March 16, 2026
Chowde Gowda C., Alexey Kartsev, Tiwari N. et al., Journal of Materials Chemistry C 2024 Vol. 12 No. 46 P. 18691–18703
Two-dimensional (2D) chromium telluride Cr2Te3 exhibits strong ferromagnetic ordering with high coercivity at low temperatures and paramagnetic behavior when approaching room temperature. The spin states of monolayer Cr2Te3 show ferromagnetic ordering in the ground state. In situ Raman analysis reveals a reversible structure transformation and hence proves ferromagnetic to paramagnetic transition during low-temperature heating cycles (0–25 °C). The magnetic ...
Added: March 16, 2026
Xu Z., Guo Z., Zhang P. et al., Journal of Materials Chemistry A 2025 Vol. 13 No. 41 P. 35284–35291
GeTe is a promising mid-temperature thermoelectric material that exhibits excellent thermoelectric performance. However, the rhombohedral-to-cubic phase transition occurring near 700 K causes a change in the coefficient of thermal expansion, leading to internal stresses in the device and affecting its working efficiency. In this work, we reported the alloying of Ge0.81Mn0.15Bi0.04Te with AgSbTe2 to further reduce ...
Added: March 16, 2026
Лебедев И. С., Кудрявцев А. В., Карцев А. И. et al., Журнал радиоэлектроники 2025 № 11 Статья 30
n this paper, the effect of doping on the electronic and magnetic properties of a monolayer compound Cr(ClxF1-x)3 is studied based on a first-principles calculation. The densities of electronic states, the values of the band gap, the constants of the crystal lattice and the difference in total energies for ferromagnetic and antiferromagnetic configurations at different mutual ...
Added: March 16, 2026
Shchetinin I., Nikolenko P., Nizamov T. et al., Ceramics International 2026 Vol. 52 No. 3 P. 3500–3511
In this work, we comprehensively investigated the influence of Indium doping on the structure, magnetic and functional properties of strontium M-type hexaferrites SrFe12-xInxO19 nanoparticles (where x = 1.7, 1.8, 2.0). Colloidally stable SrFe12-xInxO19 nanoparticles (∼10 nm) were synthesized using a combination of the citrate method and high-energy ball milling. We demonstrate that doping reduces both the specific saturation magnetization and, ...
Added: March 16, 2026
Starkov V., Gosteva E., Alexey Kartsev et al., Molecules 2026 Vol. 31 No. 3 Article 499
This paper demonstrates the results of constructive technological research on the development of a catalyst with a Ni/PSi@Pt structure. This catalyst eliminates the use of gold in the structure of μ-FC electrodes. This work uses the main technological solutions for the formation of a gold-containing “core–shell” structure on the inner surface of pores. Comparative data ...
Added: March 16, 2026
Ilin E., Frolov N., Seferyan M. et al., Bioorganic Chemistry 2025 Vol. 167 Article 109175
The ongoing rise of resistant bacterial pathogens poses a significant threat to current antibacterials' effectiveness putting millions of people's lives at risk. However, modern machine learning (ML) tools promise to tip the scales in the never-ending development of antimicrobial agents' pipelines. Herein we present a novel approach for quaternary ammonium compounds (QACs) antibacterial activity prediction ...
Added: March 16, 2026
Шайдулин А. Т., Orlovskaya E., Popov A. et al., Journal of Nanoparticle Research 2025 Vol. 27 Article 320
Nanoparticles (NPs) exhibiting X-ray excited UV-C luminescence can be used in radia tion therapy to deactivate cancer cells through pho tochemical reactions of DNA with UV-C quanta. Colloidal solutions of monoclinic La1−xPrxPO4 NPs (x = 0.01–0.3), luminescent in the UV-C range (220–280 nm), with different morphologies, from nanofiber (diameter and length not larger than 15 and ...
Added: March 13, 2026
Chinaud-Chaix C., Marchenko N., Fernique Т. C. et al., New Journal of Chemistry 2023 Vol. 47 No. 15 P. 7014–7025
Two-dimensional (2D) self-assembly (SA) is an efficient strategy to organize building blocks in a simple and efficient way. Actually, different communities of chemists or physicists use 2D SA, with different systems at different scales: molecules, nanoobjects, micron-sized colloidal particles, and even millimetric plastic shapes. Although, the cases of study and the perspectives are different, general ...
Added: March 11, 2026
Козин С. В., Кравцов А. А., Киндоп В. Н. et al., Журнал неорганической химии 2025 Т. 70 № 2 С. 191–200
В результате взаимодействия 4-оксо-4H-пиран-2,6-дикарбоновой (хелидоновой) кислоты с ацетатом магния было получено сокристаллическое соединение - хелидонат магния. Изучение процесса термоокислительной деструкции хелидоната магния показало, что его дегидратация осуществляется в два этапа, а термодеструкция органической части сопровождается ярко выраженными тепловыми эффектами. В структуре хелидоната магния вокруг катиона магния имеется как внутренняя, так и внешняя координационная сфера. Во ...
Added: March 10, 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
Larin A. A., Fershtat L., Набатова А. et al., Russian Journal of Physical Chemistry B 2024 Vol. 18 P. 456–460
The decomposition rates of diphenylfuroxane and a number of 4-nitro-3-alkyl-furoxanes in dilute solutions are measured by the manometric and calorimetric methods. An increase in the reaction rate with an increase in the polarity of the solvent is not detected in any instance, which corresponds to the absence of an increase in the dipole moment of ...
Added: January 17, 2025
Fedorenko A., Ivanova V., Minyaev M. E. et al., ChemistrySelect 2023 Vol. 8 No. 43 Article e202303122
General method for the annulation of [1,2,5]thiadiazole ring to pyridine and benzene cycle has been developed using sulfur monochloride as a sulfur source. On this basis a number of [1,2,5]thiadiazolo[4,3-b]pyridines and benzo[c]thiadiazoles were synthesized. The most π-deficient [1,2,5]thiadiazolo[4,3-b]pyridines readily react with neutral carbon nucleophiles such as CH-acids, indoles, pyrrole and phloroglucinol to give 1,4-adducts. ...
Added: February 14, 2024
Kolos A., Nelyubina Y., Evgeniya S. Podyacheva et al., Dalton Transactions 2023 Vol. 52 No. 45 P. 17005–17010
The rhodium complex [(C5H2tBu2CH2tBu)RhCl2]2 with an asymmetric cyclopentadienyl ligand was prepared in 95% yield by the reaction of [(cod)RhCl]2 with tert-butylacetylene in the presence of AlCl3. A similar reaction in the presence of InBr3 gave the cationic fulvene complex [(C5H2tBu2=CHtBu)Rh(cod)]InBr4 (70%), which can add alcohols ROH and produce the more bulky catalysts [(C5H2tBu2CH(OR)tBu)RhCl2]2. The enantiomers ...
Added: November 23, 2023
Shaferov A., Sergey T. Arakelov, Teslenko F. et al., 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 ...
Added: November 22, 2023