Синтез предшественников замещенных азохромофорными фрагментами фталоцианинатов цинка и магния и их спектрально-люминесцентные свойства

Бычкова А. Н.; Тихомирова Т. В.; Мыкина Е. А.; Шишлова А. А.; Ботнарь А. А.; А. С. Вашурин

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Синтез предшественников замещенных азохромофорными фрагментами фталоцианинатов цинка и магния и их спектрально-люминесцентные свойства

Известия РАН. Серия химическая. 2024. Т. 73. № 4. С. 965–974.

Бычкова А. Н., Тихомирова Т. В., Мыкина Е. А., Шишлова А. А., Ботнарь А. А., Vashurin A.

Research target: Chemistry

Language: Russian

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Keywords: синтез спектроскопия металлокомплексы флуоресценция фталоцианин азокраситель фталонитрил протонирование синглетный кислород квантовый выход люминесценции

2,2-Diaryl-1,3,2-dioxaborines based on curcumin: synthesis, photophysical properties and preliminary biological studies

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

Degree-based topological co-indices for QSPR modelling of benzenoid hydrocarbons: a comparative computational study

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

Bridging experiment and molecular dynamics: Mefenamic acid confinement in nanocrystalline cellulose aerogels under scCO2 conditions

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

Stress tensor of inhomogeneous flexible polymer chain solutions beyond the ground-state dominance approximation

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

“-Ethylene” vs “-ethane”: How minor cation variations drive the self-assembly of structurally different supramolecular diiodine-halometalate hybrid complexes

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

From Small Data to High Capacity: Symbolic Learning of Sodium-Ion Cathode Materials

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

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., 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

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

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

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

Perovskite nanoparticles Cs4PbBr6 and CsPbBr3: synthesis, analysis and peculiar optical properties

Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.

All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...

Added: May 14, 2026

Synthesis and Properties of a Composite Material Based on Polyethylene, Bismuth Oxide, and Boron Carbide

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

Stable Radical Iridium(III) Complexes with Tunable Panchromatic Absorption

Tatarin S., Zhuravlev I., Minin M. et al., Inorganic Chemistry 2025 Vol. 64 No. 50 P. 24579–24593

To date, the design of stable panchromatic metal complexes simultaneously exhibiting reversible redox behavior remains a challenging endeavor, underscoring the need for new ligand platforms to expand their absorption spectrum. In this study, we report the synthesis and characterization of octahedral bis-cyclometalated iridium(III) complexes with redox-active o-semiquinone/o-iminosemiquinone ancillary ligands, which exhibit exceptional chemical stability and intense ...

Added: February 17, 2026

Синтез и свойства композиционного материала на основе полиэтилена, оксида висмута и карбида бора

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

Синтез и спектральные свойства фталоцианинатов цинка и магния, содержащих диазенилфеноксильные группы

Тихомирова Т. В., Бычкова А. Н., Шишлова А. А. et al., Известия РАН. Серия химическая 2025 Т. 74 № 7 С. 2052–2061

Optimal conditions have been selected for the production of new phenol—azo dyes of different compositions, namely 2-phenyldiazenyl-4-(2-phenylpropan-2-yl)phenol and (2,6-dibromo)phenyldiazenyl-4-(2-phenylpropan-2-yl)phenol. The synthesized dyes were used for nucleophilic substitution with 3- and 4-nitrophthalonitrile to form 3/4-[2-phenyldiazenyl-4-(2-phenyl)propan-2-yl]phenoxy- and 3/4-[2-(2,6-dibromo)phenyldiazenyl]-4-(2-phenylpropan-2-yl)phenoxypthalonitriles. The metal complexes were synthesized by template condensation in a solution of the corresponding phthalonitrile with zinc or magnesium ...

Added: September 16, 2025

The influence of methoxy- group position on thermal stability and properties of novel isomeric 4-[(methoxy)phenoxy] phthalonitriles and phthalocyanine complexes based on them

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

Column chromatography separation of lanthanide(III) bisphthalocyaninate and phthalocyanine ligand

Botnar A. A., Tikhomirova T. V., Vashurin A., Mendeleev Communications 2023 Vol. 33 No. 5 P. 729–731

During the synthesis of double-decker f-metal phthalocyanine complexes Ln(Pc)2 free phthalocyanine ligands can be also formed, however, routine column chromatography is not effective for their separation. The preliminary reduction of the complexes with hydrazine hydrate affords the low mobile forms, which can be re-oxidized in the chromatography columns after the free ligand is eluted. ...

Added: September 16, 2025

Structure, acidic properties and the coordination ability of sapphyrin with an unsymmetric substitution system

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