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New approaches to the functionalization of the 1-carba-closo-decaborate anion
Chemical Communications. 2022. Vol. 58. No. 23. P. 3775–3778.
Shmal’ko A., Cendoya P., Anufriev S., Suponitsky K., Gabel D., Igor B. Sivaev
Two new approaches to the functionalization of the 1-carba-closodecaborate anion [1-CB9H10] at boron atoms via the ring-opening of its 1,4-dioxane derivative with various nucleophiles and Pd-catalysed cross-coupling of its iodo derivative with aromatic amines and heteroaromatics were developed.
Nazarov Alexey A., Dudarova N., Zhidkova O. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 483 Article 117654
Сyclocondensation of phenyl, ortho-bromophenyl, para-phenylphenyl, para-methoxycarbonylphenyl, para-tolyl and para-methoxyphenyl boronic acid with curcumin in the presence of K3PO4 upon refluxing in 1,4-dioxane for 24 h leads to the formation of curcumin-based 2,2-diaryl-1,3,2-dioxaborines in good yields. The absorption-emission spectra of the synthesized fluorescent conjugates and 1,3,2-dioxaborine with para-biphenyl boronic substituent demonstrated the highest quantum yield. Among the compounds studied, conjugate curcumin with para-methoxycarbonylphenyl boronic substituent ...
Added: September 9, 2026
Chemical Papers 2026
Benzenoid hydrocarbons are structurally regular aromatic compounds, which makes them well suited for quantitative structure–property relationship (QSPR) studies. This study presents a QSPR analysis of nineteen benzenoid hydrocarbon species using degree-based topological co-indices. We developed a Python program to compute eleven degree-based topological co-indices from molecular graphs and evaluated their ability to explain variations in ...
Added: September 8, 2026
Gurina D., Fashchevsky K. A., Oparin R. D. et al., Surfaces and Interfaces 2026 Vol. 98 Article 110545
In this work, we combine experimental characterization and molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing the impregnation of mefenamic acid (MFA) into nanocrystalline cellulose (NCC) aerogels. NCC aerogels were impregnated with MFA in scCO2, and low-temperature nitrogen adsorption revealed a concentration-dependent decrease in surface area, pore volume, and pore size, with an ...
Added: September 8, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Novikov A., Polyhedron 2026 Vol. 299 Article 118358
Two new supramolecular halometalate hybrid complexes, (H2bpen){[MCl5](I2)} (M = Sb(III) (1) and Bi(III) (2); bpen – 1,2-Bis(4-pyridyl)ethylene, have been prepared. Despite very close similarity of the nature of cations, they reveal significant structural difference from the (H2bpe){[MCl5](I2)} (bpe – 1,2-bis(4-pyridil)ethane) reported earlier. We discuss these features, along with thermal stability, optical properties as well as Raman spectra ...
Added: September 2, 2026
Meng K., Vasenko A., Chulkov E. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 36 P. 10546–10554
Data-driven discovery of sodium-ion cathodes is often limited by small data sets and the poor interpretability of graph neural networks (GNNs). Here, we developed Symbol_ETR, an interpretable framework combining symbolic regression with ensemble learning. By constructing explicit nonlinear descriptors, symbolic regression extra trees regression (Symbol_ETR) achieves a test R2 of 0.90 for average voltage prediction ...
Added: August 29, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Obijiofor O., Alexander S. Novikov, New Journal of Chemistry 2026 Vol. 50 No. 33 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Pavlenko V. I., Bondarenko G.G., Cherkashina N. I. et al., Inorganic Materials: Applied Research 2026 Vol. 17 No. 2 P. 276–282
A composite material based on polyethylene, boron carbide (B4C), and bismuth oxide (Bi2O3) is
synthesized by the method of joint cryogenic milling of all components in liquid nitrogen environment followed
by pressing. The effect of cryogenic milling on the distribution of fillers in a composite is studied and
the prospects of using this method are assessed in comparison ...
Added: April 9, 2026
Erdelyi K., Bets I., Nasyrova D. et al., Journal of Organometallic Chemistry 2026 Vol. 1051 Article 124102
The first imidazolium derivatives of cobalt bis(dicarbollide) were synthesized by the reactions of the iodonium derivative of cobalt bis(dicarbollide) [8,8’-μ-I-3,3'-Co(1,2-C2B9H10)2] with 1-methylimidazole, 1-tert-butylimidazole, 1-phenylimidazole, and 1-isopropyl-benzimidazole. The solid-state structures of [8-MeIm-8’-I-3,3'-Co(1,2-C2B9H10)2], [8-PhIm-8’-I-3,3'-Co(1,2-C2B9H10)2] and [8-iPrBIm-8’-I-3,3'-Co(1,2-C2B9H10)2] were determined by single-crystal X-ray diffraction. ...
Added: March 3, 2026
Павленко В. И., Bondarenko G., Черкашина Н. И. et al., Перспективные материалы 2025 № 9 С. 22–31
Проведен синтез композитного материала на основе полиэтилена, карбида бора (B4C) и
оксида висмута (Bi2O3) методом совместный криогенного помола всех компонентов в среде
жидкого азота с дальнейшим прессованием. Изучено влияние криогенного помола на
распределение наполнителей в композите и дана оценка перспективности использования
данного метода, по сравнению с традиционными способами смешения компонентов
полимерных композитов. Исследования структуры и свойств готового композита проводили
методами сканирующей ...
Added: September 17, 2025
Erzunov D., Rassolova A., Botnar A. et al., Dyes and Pigments 2023 Vol. 219 Article 111600
Isomeric 4-[(methoxy)phenoxy]phthadinitriles were obtained and characterized in this work. The compounds showed high thermal stability, which is directly related to their structure. These features were revealed and described using X-ray diffraction analysis. For m-substituted structures during packing, the largest contribution was found from intermolecular interactions of the π-stacking type between nitrile fragments. In the packing ...
Added: September 16, 2025
Ivanova Y. B., Pukhovskaya S. G., Lukanov M. M. et al., Journal of Porphyrins and Phthalocyanines 2024 Vol. 28 No. 2 P. 73–79
Synthesis of unsymmetrically substituted 2,3,7,13,16,17,22,23-octamethyl-8,12-di-nn-butylsapphyrin dichloride (H5P2+2+Cl2)2) was carried out. The synthesized compound was identified by electron absorption, 1H NMR spectroscopy, and mass spectrometry. The stability of the anionic complex and the acidic properties of H5P2+2+Cl2 were studied by spectrophotometric titration. The parameters of the electronic absorption spectra and the concentration range for the existence of deprotonated forms, ...
Added: September 16, 2025
S. K. Gotovko, Ivanova A. G., P. S. Kudimkina et al., Physical Review B: Condensed Matter and Materials Physics 2025 Vol. 111 No. 6 Article 064430
We present the study of low-frequency dynamics of LiCu3O3—an antiferromagnet on a strongly depleted square lattice. The crystal structure contains two types of square planes with different Li+→Cu2+ substitution rates (20% and 40%). Recent nuclear magnetic resonance (NMR), magnetization measurements and neutron scattering experiments revealed the occurrence of antiferromagnetic order at 𝑇𝑐1=123K and the change ...
Added: March 3, 2025
Timofeev S., Kirill E. Erdelyi, Suponitsky K. et al., Journal of Organometallic Chemistry 2023 Vol. 1002 Article 122906
Complexation of B-closo- and nido-carboranyl methyl thioethers with the pentacarbonyltungsten fragment was studied. An unusual instability of the nido-derivative is detected and rationalized by means of the quantum chemical calculations followed by the topological analysis of electron density and the Interacting Quantum Atoms analysis. The structure of {(CO)5W[9-MeS-1,2-C2B10H11-κ1-S(1)]} was determined by single crystal X-ray diffraction. ...
Added: June 24, 2024
Stogniy M., Anufriev S., Bogdanova E. et al., Dalton Transactions 2024 Vol. 53 No. 7 P. 3363–3376
A series of stable iron(II) bis(dicarbollide) derivatives [8,8’-(RNHC(Et)vHN)2-3,3’-Fe(1,2-C2B9H10)2] (R = Pr, R = Ph, (CH2)2OH, (CH2)3OH, (CH2)2NMe2) was prepared starting from FeCl2 or [FeCl2(dppe)] and the corresponding nido-carboranyl amidines [10-RNHC(Et)vHN-7,8-C2B9H11]. In a similar way, the reactions of the oxonium derivatives of nido-carborane with FeCl2 in tetrahydrofuran in the presence of t-BuOK lead to the corresponding stable oxonium derivatives iron(II) ...
Added: February 28, 2024