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“-Ethylene” vs “-ethane”: How minor cation variations drive the self-assembly of structurally different supramolecular diiodine-halometalate hybrid complexes
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 and the energies of halogen···halogen non-covalent interactions within the whole series of complexes.
Publication based on the results of:
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
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
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
Glushko A., Neznanov A., В кн.: Перспективные материалы и технологии (ПМТ-2024) : Сборник докладов Международной научно-технической конференции ИПТИП РТУ МИРЭА, Москва, 12–16 апреля 2024 годаТ. 1.: М.: РТУ МИРЭА, 2024. С. 380–385.
In this paper we would like to discuss the basic principles, design decisions and tools that formed the basis of a software system for analyzing the results of real experiments and performing computational experiments in chemistry and materials science. With this work we aim to formalize knowledge at multiple levels and improving the efficiency of ...
Added: April 29, 2026
Glushko A., Neznanov A., В кн.: Перспективные материалы и технологии (ПМТ-2025) : Сборник докладов Национальной научно-технической конференции с международным участием, Москва, 07–12 апреля 2025 года.: М.: РТУ МИРЭА, 2025. С. 651–657.
Most of scientific research involves the use of computational tools, while researchers have low IT competences. The efficiency of working with computational modules for scientific research can be significantly increased by guaranteeing reproducibility, interactivity, and reusability of producing artifacts. This can be achieved by using a reactive environment with a standardized set of UI controls, ...
Added: April 29, 2026
Мельникова Н. Б., Коннова М. А., Пантелеев Д. А. et al., Н. Новгород: Изд-во ННГУ им. Н.И. Лобачевского, 2024.
Пособие содержит общие сведения о технологии и материалах, используемых для приготовления косметических и лекарственных средств. Приведена информация о вспомогательных веществах (полимеры, ПАВ, консерванты, стабилизаторы), основных этапах технологии изготовления мазей, гелей, паст, пластырей, полимерных плёнок, методах контроля качества косметических и лекарственных средств. В пособие включены лабораторные работы по изготовлению мягких лекарственных форм и методы контроля качества, ...
Added: September 8, 2025
Aleksei A. Popov, Kochetkova E., Europe-Asia Studies 2024 Vol. 76 No. 10 P. 1503–1525
The article examines inter-state attempts to enhance industrial development in the Council for Mutual Economic Assistance (Comecon, or CMEA) between the 1950s and 1980s. It studies how state socialism aimed to build a network of economic and research institutions to transform the bloc into a technological leader during the Cold War. Building upon previously unpublished ...
Added: December 12, 2024
Baranovskaya T., Zakharova A. V., Pospelova T. B. et al., М.: Юрайт, 2024.
The course is designed for students of chemical universities learning English for specific purposes, as well as to a wide range of English language learners interested in chemistry. The aim of the course is to develop the English—speaking communicative competence to the level necessary for successful communication in academic and professional spheres. The course material provides the ...
Added: November 7, 2023
Sergey S. Shapovalov, Mayorova N., Alexander D. Modestov et al., Catalysts 2023 Vol. 12 No. 3 Article 255
Nanosized bimetallic PtMo, PtFe and trimetallic PtMoSn catalysts deposited on highly
dispersed carbon black Vulcan XC-72 were synthesized from the cluster complex compounds
PtCl(P(C6H5)3)(C3H2N2(CH3)2)Mo(C5H4CH3)(CO)3, Pt(P(C6H5)3)(C3N2H2(CH3)2)Fe(CO)3(COC6H5
C2C6H5), and PtCl(P(C6H5)3)(C3N2H2(CH3)2)C5H4CH3Mo(CO)3SnCl2, respectively. Structural characteristics
of these catalysts were studied using X-ray diffraction (XRD), microprobe energy dispersive
spectroscopy (EDX), and transmission electron microscopy (TEM). The synthesized catalysts were
tested in aqueous 0.5 M H2SO4 in ...
Added: June 30, 2023