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Supramolecular diiodo-chlorometalates(iii) of group 15 elements with halogen-substituted pyridiniums: an interplay of cation⋯anion and I2⋯halometalate halogen bonds
CrystEngComm. 2026. Vol. 28. No. 7. P. 1197–1205.
Four new hybrid polychloro-iodometallates with halogen-substituted cations (3-BrPyH)2{[MCl5](I2)} (M = Sb(III) (1) and M = Bi(III) (2)) and (3-ClPyH)2{[MCl5](I2)} (M = Sb(III) (3) and M = Bi(III) (4)) were synthesized. The halogen bond formation ability of the Br atom in 1 and 2 is prominent, which is confirmed by a comparison of the noncovalent contact energies in 1–4. The relationship of thermal stability and optical properties with structural parameters is discussed in detail.
Keywords: Chemistry
Publication based on the results of:
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
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
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
Baranov A., Bagryanskaya I., Novikov A. et al., Inorganic Chemistry Communications 2026 Vol. 189 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
Khramtsova E. E., A. S. Novikov, Dmitriev M. V., 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
Maksimov A., Shurikov M., Novikov A. et al., Russian Journal of General Chemistry 2026 Vol. 96 Article 64
A method for the preparation of polyfluorinated diaryldisulfanes using 65% nitric acid as an oxidizing agent was achieved. Crystals of S2(Arf )2 [Arf = 2,3,5,6-tetrafluorophenyl, 4-chloro-2,3,5,6-tetrafluorophenyl, 2,3,5-trifluoro-3,6-bis(trifluoromethyl)phenyl] were produced and characterized by X-ray diffraction (XRD). It turned out that, in the case of Arf = 2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl, the resulting S2(Arf )2 was accompanied by S(Arf )2, ...
Added: February 28, 2026
Alexander S. Novikov, Mahmoudi G., Azizova A. et al., CrystEngComm 2026 Vol. 28 No. 13 P. 2036–2046
The work represents one-pot synthesis and comprehensive structural characterization of three new structural versatile Hg(II) coordination complexes, namely [Hg2Cl4(HL1)] (1), [HgCl2(HL2)] (2), and [Hg4Cl6(L2)2]n (3), derived from hydrazone Schiff base ligands HL1 = 2-pyridinecarbaldehyde isonicotinoylhydrazone and HL2 = 2-benzoylpyridine benzoylhydrazone. Single-crystal X-ray diffraction analysis revealed that the Hg(II) complexes span a range of architectures from discrete molecular species ...
Added: February 24, 2026
Filippova E., Sukhikh T., Tychinina A. et al., Crystals 2026 Vol. 16 No. 1 Article 12
Reaction of [Zr(η5-Cp’)2Cl2] (Cp’ = tBuC5H4) and Na2Cat36 (Cat36 = 3,6-di-tert-butylcatecholate) leads to the formation of the complexes [Na2Zr(Cat36)3(THF)2(C7H8)] (1) and [Zr(η5-Cp’)2(η1-Cp’)2] (2). Complex 1 along with its congeners [K2Zr(Cat36)3(THF)2] (3), [Li(THF)4][LiZr(Cat36)3] (4) and [Li4Zr(Cat36)4(dme)2] (5) were synthesized by the reaction of [ZrCl4(THF)2] and corresponding alkali metal catecholate M2Cat36. The complexes obtained were characterized by means of single-crystal X-ray diffraction ...
Added: February 18, 2026
“Admiral Print” LLC, 2024.
Mendeleev Congress 2024, Book of Abstracts ...
Added: October 14, 2024
М.: ООО «Адмирал Принт», 2024.
Сборник тезисов Менделеевского съезда 2024 г. ...
Added: October 14, 2024