Кристаллическое строение элсульфавирина, комплекса его натриевой соли с 15-краун-5 и его активной формы

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Кристаллическое строение элсульфавирина, комплекса его натриевой соли с 15-краун-5 и его активной формы

Журнал структурной химии. 2025. Т. 66. № 3. Статья 141924.

Володин А. Д., Головешкин А., Buikin P., Куликова Е., Корлюков А. А.

Research target: Chemistry

Language: Russian

DOI

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Monometallic Ln3+ and heterometallic Ln3+–Cd2+ complexes based on pentafluorophenylacetic acid: efficient control of dimension and luminescent properties

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

Understanding the electric double layer at electrode–electrolyte interfaces, Part III: crystallographic-face dependence of silver capacitance in aqueous NaF solutions

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

Hall effect in electrolyte solutions: Self-consistent Debye–Hückel–Onsager theory

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

Charge-controlled binding, alloy synergy, and the copper anomaly in Au–Ag–Cu dimers to clusters: DFT-derived design rules for targeted drug delivery

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

Surface-sulfonated Al₂O₃, CeO₂, and TiO₂ as functional fillers for Nafion-type gel polymer electrolytes for lithium metal batteries

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

Long-range machine-learning potentials with environment-dependent charges enable predicting LO-TO splitting and dielectric constants

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

A Way to Create Mn-Containing GdFe3(BO3)4 and the Dopant Effect on Its Magnetic Properties

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

Incorporating Scientific Knowledge into Neural Network Density Functionals

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

Electrodeposition and electrochromic properties of hydrated mixed oxides MoxW1-xO3·2H2O films

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

Impact of heat treatment on microstructure and mechanical properties of additively manufactured aluminum bronze

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

DFT-guided charge-state engineering of gold clusters for levodopa recognition: fundamental principles for drug delivery applications

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

Facile and Green Approach to Synthesize Biomass-Derived Zero-/Two-Dimensional Carbon Dots/g-C3N4 Heterojunction for Efficient Photocatalytic and Photoelectrocatalytic Applications

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

Optimal Design of Copper-Doped ZnO Heterostructures for Photocatalytic and Photoeletrochemical Performance: A Combined Experimental and DFT Study

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

Synergistic Multimetal Effects in a High-Entropy Perovskite Oxide Anchored on Reduced Graphene Oxide for Accelerated Water Oxidation

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

Band Gap Renormalization Drives Ultrafast Charge Separation and Slow Recombination in Covalently Functionalized Carbon Nanotubes: Nonadiabatic Molecular Dynamics Simulation

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

An IQA/QTAIM Approach to the Chalcogen Bond

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

Combining Experimental and Computational Methods to Produce Conjugates of Anticholinesterase and Antioxidant Pharmacophores with Linker Chemistries Affecting Biological Activities Related to Treatment of Alzheimer's Disease

Махаева Г. Ф., Ковалева Н. В., Рудакова Е. В. et al., Molecules 2024 Vol. 29 No. 2 Article 321

Effective therapeutics for Alzheimer’s disease (AD) are in great demand worldwide. In our previous work, we responded to this need by synthesizing novel drug candidates consisting of 4-amino-2,3-polymethylenequinolines conjugated with butylated hydroxytoluene via fixed-length alkylimine or alkylamine linkers (spacers) and studying their bioactivities pertaining to AD treatment. Here, we report significant extensions of these studies, ...

Added: September 14, 2025

Millimeter-wave spectrometer for high-precision studies of jet-cooled molecules and weakly bound molecular complexes

Tarabukin I. V., Panfilov V. A., D.G. Poydashev et al., Journal of Infrared, Millimeter, and Terahertz Waves 2024 Vol. 45 P. 645–656

We have constructed a millimeter-wave free-space absorption spectrometer for high resolution studies of jet-cooled molecules and weakly bound van der Waals complexes. The spectrometer employs a microwave frequency generator supplemented by active frequency multipliers and covers the spectral region from 50 to 170 GHz. A nozzle source is fixed on a rooftop mirror placed in ...

Added: July 3, 2025

Успехи химии 1,2,3,4-тетразинов

Кленов М. С., Voronin A., Чураков А. М. et al., Успехи химии 2023 Т. 92 № 8 С. 1–28

Экспериментальная и теоретическая химия 1,2,3,4-тетразинов активно развивается последние 20 лет. Всё возрастающий интерес к этому классу соединений связан с тем, что 1,2,3,4-тетразиновый цикл является перспективным "строительным блоком" для создания высокоэнергетических и физиологически активных веществ. В обзоре рассмотрены различные типы 1,2,3,4-тетразинов: полностью ненасыщенные неаннелированные тетразины и их N-оксиды; тетразины с заместителями при атомах азота; аннелированные тетразины ...

Added: June 8, 2024

Удивительный пример сохранения необычной куполообразной структуры 3,5-ди-(трет-бутил)-2-оксиазобензола PDII в кристалле и газовой фазе

Tkachev V., Bozhenko K., Utenyshev A. et al., Известия РАН. Серия химическая 2021 Т. 70 № 5 С. 847–856

The structure of the newly synthesized palladium(ii) 3,5-di(tert-butyl)-2-oxyazobenzene, PdL2, was determined by X-ray diffraction. The metal chelate was found to adopt an unusual domed conformation, with the trans-planar coordination unit at the top. This is the first complex of this class, the domed structure of which was confirmed by X-ray diffraction and in which the ...

Added: September 14, 2021

Synthesis and Spectroscopic Studies of Bismuth(III) Iodide Porphyrins

Ionov A. M., Ageeva T., Golubev D. et al., Macroheterocycles 2018 Vol. 11 No. 2 P. 155–161

Synthesis of bismuth complexes of etioporphyrin II, protoporphyrin IX dimethyl ester and three tetraphenylporphyrin derivatives in which iodine atom is an extraligand, was carried out. Obtained compounds were characterized by mass spectrometry, UV-vis, 1H NMR spectroscopy, and HPLC. The study of X-ray spectra showed that bismuth valence is +3. Bismuth atom coordinates four nitrogen atoms ...

Added: December 10, 2020

Ab initio potential energy surface and microwave spectrum of the NH3−N2 van der Waals complex

Leonid A. Surin, Journal of Chemical Physics 2020 Vol. 152 P. 234304-1–234304-12

We present a five-dimensional intermolecular potential energy surface (PES) of the NH3–N2 complex, bound state calculations, and new microwave (MW) measurements that provide information on the structure of this complex and a critical test of the potential. Ab initio calculations were carried out using the explicitly correlated coupled cluster [CCSD(T)-F12a] approach with the augmented correlation-consistent ...

Added: November 12, 2020

Novel Cobalt Bis(dicarbollide) Based on Terminal Alkynes and Their Click‐Reactions

Ananyev I., Друзина А., Косенко И. et al., European Journal of Inorganic Chemistry 2020 Vol. 2020 No. 27 P. 2658–2665

Novel cobalt bis(dicarbollide) terminal alkynes with charge‐compensated group were synthesized by the cleavage reactions of oxonium derivatives of cobalt bis(dicarbollide) with N,N‐dimethylprop‐2‐yn‐1‐amine. The solid‐state molecular structures of alkynes prepared from 1,4‐dioxane and tetrahydropyran derivatives of cobalt and iron bis(dicarbollide) were determined by single‐crystal X‐ray diffraction. A series of zwitterionic conjugates of cobalt/iron bis(dicarbollide) with cholesterol ...

Added: August 11, 2020

Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts

Chernyshov I. Y., Ananyev I., Pidko E. A., ChemPhysChem 2020 Vol. 21 No. 5 P. 370–376

Weak noncovalent interactions are responsible for structure and properties of almost all supramolecular systems, such as nucleic acids, enzymes, and pharmaceutical crystals. However, the analysis of their significance and structural role is not straightforward and commonly requires model studies. Herein, we describe an efficient and universal approach for the analysis of noncovalent interactions and determination ...

Added: August 11, 2020