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Why europium acylpyrazolonates are bad phosphors: lessons learned from the study of ionic and polymer complexes [MLnQ4], M = NEt4 +, Ag+
Dalton Transactions. 2026. Vol. 55. No. 7. P. 3087–3100.
Belousov Y., Polikovsky T. A., Metlin M. T., Shikin D. D., Gontcharenko V., Lyssenko K. A., Drozdov A., Korshunov V., Taydakov I., Marchetti F., Pettinari C.
Our series of works on acylpyrazolonates of lanthanides has shown that although these beta-diketonate ligands are effective in sensitizing the luminescence of Tb3+, Dy3+, Sm3+ ions, and IR-emitting Yb3+, there is typically a sharp drop in efficiency in the case of Eu3+. To investigate this phenomenon, three series of complexes of samarium, europium, and gadolinium with the ligand 4-benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (HQPh) were synthesized, namely [LnQ3(H2O)(dmf)] (Ln-1) (dmf = N,N-dimethylformamide), [NEt4][LnQ4] (Ln-2), and {AgLnQ4}n (Ln-3). The structure of the compounds was determined by single-crystal X-ray diffraction analysis, which showed that series Ln-1 consists of molecular complexes held together by hydrogen bonds, series Ln-2 consists of ionic crystals, and series Ln-3 consists of coordination polymers in which silver ions are coordinated by nitrogen atoms of the pyrazole rings, forming infinite chains. The study of optical properties revealed that for europium ions, efficient quenching occurs through an LMCT state, with the highest efficiency observed for the complex Eu-1. The transition from the ammonium salts Sm-2, Eu-2 to the heterometallic complexes Sm-3 and Eu-3 is also accompanied by some unexpected luminescence quenching.
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., 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
Гущина В. А., Mendeleev Communications 2025 Vol. 35 No. 2 P. 193–195
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are intensively studied for their unique optical properties, though synthesizing single-phase nanoparticles has posed challenges. Detailed synthesis method of CsPbBr3 and Cs4PbBr6 single-phase nanoparticles and their chemical and phase analysis are described. Distinctive optical characteristics, such as photoluminescence, optical band gap and the Urbach tail region, are revealed and explained within the current ...
Added: May 14, 2026
Metlina D., Metlin M., Korshunov V. et al., Dalton Transactions 2025 Vol. 54 No. 9 P. 3812–3826
We synthesized and investigated a new series of Sm3+ 1,3-diketonate complexes with CnF2n+1-homologous thiophene-containing ligands. A clear correlation was found between the number of fluorine atoms in the 1,3-diketone's carbon chain and the luminescent properties of the samarium(III) complexes. The ligand modification method employed facilitates targeted and significant enhancements in the photoluminescence quantum yield (PLQY). ...
Added: March 24, 2026
Polikovskiy T., Gontcharenko V., Korshunov V. et al., Materials Chemistry Frontiers 2025 Vol. 9 No. 23 P. 3443–3459
Conventional thermal sensors often face limitations due to their reliance on direct contact and restricted measurement ranges, leading to the emergence of novel techniques like luminescence thermometry. However, sensitivity of luminescent thermometers is limited by the only used Boltzmann-based Mott–Seitz model, which is imperfect. To overcome this, we complemented Mott–Seitz model applying machine learning algorithms, ...
Added: March 24, 2026
Polikovsky T. A., Gontcharenko V., Ivanova A. A. et al., New Journal of Chemistry 2025 Vol. 49 No. 22 P. 9214–9225
This study explores the effects of minor chemical structure modifications on the thermometric performance
of a novel mixed-metal complex [Tb0.94Eu0.06L3(TPPO)2] (HL – 4,4,4-trifluoro-1-(furan-2-yl)butan-1,3dione, TPPO – triphenylphosphine oxide). By replacing NO3
with an HL anion, we observed a significant
enhancement in the complex’s luminescent properties, including a shift in the high-sensitivity temperature
range from 250 K to 150 K ...
Added: February 15, 2026
Новоселова К. Н., Шейченко Е. Д., Попков М. А. et al., Russian Journal of Inorganic Chemistry 2025 No. 70 P. 2158–2164
A method of the synthesis of stable aqueous sols of HfO2 doped with Eu3+ or Gd3+ cations is proposed. It is shown that the introduction of lanthanide cation into hafnium oxide structure leads to stabilisation of metastable tetragonal modification of HfO2. By the method of dynamic light scattering it is shown that HfO2 sols doped ...
Added: November 6, 2025
Nykhrikova E., Kiseleva M., Kalle P. et al., Inorganic Chemistry 2025 Vol. 64 No. 10 P. 5210–5220
Multifunctional compounds with properties that may be triggered by different external stimuli are highly desirable yet challenging in their design and synthesis. Herein, we report a cyclometalated iridium(III) complex based on bulky 1,2-diphenylphenanthroimidazole (C^N) that can easily change its molecular geometry from trigonal-bipyramidal to octahedral or from a monomeric to dimeric state in response to ...
Added: July 2, 2025
Tatarin S., Krasnov L., Nykhrikova E. et al., Journal of Materials Chemistry C 2025 Vol. 13 No. 16 P. 8217–8227
Cyclometalated iridium(III) complexes are excellent emitters for organic light-emitting diodes (OLEDs), but the design of these compounds requires substantial cost and experimental efforts. In this work, we aimed at a simple and fast data-driven prediction of their luminescence properties based on the experimental data. To this end, we created a database (IrLumDB) that contains experimentally ...
Added: July 2, 2025
Gontcharenko V., Islamov M., Polikovskiy T. et al., Inorganic Chemistry Communications 2025 Vol. 178 Article 114640
Crystal engineering of lanthanide coordination compounds plays crucial role in the design of emitters with set properties. Reaction of Eu(OH)3 and 4,4,4-trifluoro-1-(1,5-dimethyl-1H-pyrazol-4-yl)butane-1,3-dione (HL) in various media led to the formation of 8 new crystal structures with the general formula [Eu(L)3(Solv1 )x](Solv2 )y, where Solv1 , Solv2 and x, y vary in the choice of solvent ...
Added: May 16, 2025
Kashina M., Luzyanin K., Dar'in D. et al., Inorganic Chemistry 2024 Vol. 63 No. 12 P. 5315–5319
Metal-mediated self-assembly of isocyanides and methyl 4-aminopyrimidine-5-carboxylate leads to luminescent PdII and PtII complexes featuring C,N-cyclometalated acyclic diaminocarbene (ADC) ligands. The solid-state luminescent properties of these diaminocarbene derivatives are attributed to their triplet-state metal/metal-to-ligand charge-transfer (3MMLCT) nature, which is driven by attractive intermolecular M···M interactions further reinforced by the intramolecular π–π interactions even in the ...
Added: September 16, 2024