?
Inhibition by Water during Heterogeneous Brønsted Acid Catalysis by Three-Dimensional Crystalline Organic Salts
Crystal Growth and Design, United States. 2021. Vol. 21. No. 11. P. 6364–6372.
Gak A., Kuznetsova S., Nelyubina Y., Korlyukov A., Li H., North M., Zhereb V., Riazanov V., Peregudov A., Ekaterina Khakina, Lobanov N., Khrustalev V., Belokon Y.
A new self-assembled and self-healing class of metal free, recyclable, heterogeneous Brønsted acid catalysts has been developed by the protonation of aniline derivatives (tetrakis(4-aminophenyl)methane, leuco-crystal violet, benzidine, and p-phenylenediamine) with aromatic sulfonic acids (tetrakis(phenyl-4-sulfonic acid)methane, and 2,6-naphthalenedisulfonic acid). As a result, five three-dimensional crystalline organic salts were obtained, linked by hydrogen bonds and additionally stabilized by the opposite charges of the components. The catalytic activities of crystalline organic salts have been explored in industrially important epoxide ring-opening and acetal formation reactions. The presence of encapsulated water inside frameworks and had an inhibitory effect on the performance of the catalysts. X-ray diffraction analysis of hydrated and dehydrated samples of and indicated that water of crystallization served as a cross-linking agent, diminishing the substrate induced “breathing” affinities of the frameworks.
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., Brandyshev P., Doronin S. V. 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
Novikov A., New Journal of Chemistry 2026 Vol. 50 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
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Hossein Vasigh S. A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 13 P. 3978–3985
Water electrolysis is a key technology for sustainable energy conversion and hydrogen generation. Recently, high-entropy oxides (HEOs) have emerged as promising materials because they allow tuning of structural, electronic, and catalytic properties in multifunctional systems. Here, we report the synthesis of a multicomponent La(FeCoCuTiNiMnMgSnZn)O3 perovskite, and its hybridization with reduced graphene oxide (rGO) to form a ...
Added: June 1, 2026
Chowdhury U., Mondal S., Dey S. et al., Journal of the american chemical society 2026 Vol. 148 No. 23 P. 24538–24550
Covalent functionalization offers a versatile platform to engineer carbon nanotube properties for optoelectronics applications. We demonstrate by atomistic quantum dynamics simulation that covalent functionalization can renormalize the CNT band gap, split the degenerate CNT band edge states, and strongly influence charge carrier separation and recombination dynamics. Open-ring CNT functionalization (O-CNT) largely retains the π-conjugation, whereas ...
Added: June 1, 2026
Jiménez-Grávalos F., Alexander S. Novikov, Pendás Á. M., Communications in Computational Chemistry 2026 Vol. 8 No. 2 P. 203–210
Chalcogen bonds (ChBs) are often interpreted as 𝜎-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical X2Ch···X– complexes (X = F, Cl; Ch = O, S) using the Interacting Quantum Atoms (IQA) energy decomposition within ...
Added: May 27, 2026
Medvedev M., Journal of Chemical Information and Modeling 2025 Vol. 65 No. 12
Added: November 12, 2025
Wary R. R., Das A., Emir S. Amirov et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 20 P. 5180–5187
A facile method to modify the ZnO catalyst by nitrogen doping and synthesis of a highly oriented flower-like structure is reported. The generated system exhibits an enhanced photoinduced charge separation through the lightning rod effect. A well-aligned structure and high aspect ratio of ZnO nanorods is confirmed by the XRD, FESEM and TEM analyses. Efficient ...
Added: May 15, 2025
Smirnov I., Biriukov K., Shvydkiy N. et al., Journal of Organic Chemistry 2024 Vol. 89 No. 14 P. 10338–10343
Manganese complexes [(arene)Mn(CO)3]+ were prepared in one step from arenes and Mn(CO)5Br. They were found to be efficient catalysts in the carbonyl cyanation with TMSCN, CO2 fixation by epoxides, and direct reductive amination in the presence of syngas. The amination reaction tolerated various reducible functional groups. The synergy of carbon monoxide and hydrogen in syngas provides high ...
Added: January 23, 2025
Tyukina S., Velmiskina J., Dmitrienko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 7 P. 2105 – 2110
Added: October 29, 2024
Krivoshchapov N., Medvedev Michael G., Journal of Chemical Information and Modeling 2024 Vol. 64 No. 11 P. 4542–4552
Added: October 29, 2024
Stanislav I. Bezzubov, Yakushev I., Medvedev A. et al., Crystal Growth & Design 2023 Vol. 23 No. 10 P. 7252–7265
A novel class of crystalline hydrogen peroxide adducts, peroxosolvates of zwitterionic sulfonic acids C2H7NO3S·H2O2 (1), p-C6H7NO3S·H2O2 (2), p-C6H7NO3S·0.5(H2O2) (3), m-C6H7NO3S·H2O2 (4), o-C6H7NO3S·H2O2 (5), C5H5NO3S·H2O2 (6), C12H8N2O3S·H2O2 (7), C8H17NO3S·2(H2O2) (8), C10H9NO4S·1.25(H2O2)·0.25(H2O) (9), C10H9NO4S·H2O2 (10), and C10H9NO4S·0.94(H2O2)·0.06(H2O) (11), were prepared from highly concentrated hydrogen peroxide, and their structures were determined by X-ray crystallography. In all compounds, first ...
Added: September 16, 2024
Nifantiev I., Vinogradov A., Vinogradov A. et al., Industrial & Engineering Chemistry Research 2023 Vol. 62 No. 15 P. 6347–6353
Hydrogenated oligomers of higher α-olefins (primarily,dec-1-ene) with uniform structure represent high-quality poly-α-olefin oil (PAO) base stocks. High yields of lightweight dec-1-ene oligomers (DPn = 3−4) can be achieved by using 5,10-dihydroindeno[1,2-b]indole-based zirconium ansa-complexes,“heterocenes”. Unusual catalytic behavior of heterocenes served as a starting point for the present study, during which new, more synthetically available and active ...
Added: February 3, 2024
Biswajit C., Zvinchuk A., Aysin R. et al., Catalysis Surveys from Asia 2021 Vol. 25 P. 419–423
New catalysts prepared by simple mixing of molecular iodine and inexpensive monodonor amines can efficiently catalyze the coupling of CO2 with different epoxides at moderate temperatures (60–90 °C), pressures (10–56 atm) and low (0.25–0.5 mol %) catalytic loading. The molecular systems can be considered as the simplest and most inexpensive catalyst for the reactions. ...
Added: January 31, 2023