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1,2,4-ТРИФЕНИЛЦИКЛОПЕНТАДИЕНИЛЬНЫЕ КОМПЛЕКСЫ ПРАЗЕОДИМА И ЭРБИЯ
Координационная химия. 2023. Т. 49. № 8. С. 504–512.
reaction of triphenylcyclopentadienyl potassium with praseodymium and erbium chloride tetrahydrofuranates
gives, depending on the reactant ratio, tetranuclear ate complexes, [{(Ph3C5H2)-
Pr(THF)}2(μ2-Cl)2(μ3-Cl)3K]2(C7H8)4 (I) and [{(Ph3C5H2)Er(THF)}2(μ2-Cl)2(μ3-Cl)3K(THF)]2 (III), or
binuclear ate complexes [(Ph3C5H2)2LnCl(KCl)]2 Ln = Pr (II), Er (IV) (CCDC no. 2224244 (I),
2224243 (II), 2224245 (III), 2224242 (IV)). The structurally similar complexes I and III are based on the
{[Ln2(μ-Cl)3]2(μ-Cl)2K2} core, and in III, the potassium cation is additionally coordinated to the THF molecule.
The isostructural complexes II and IV have the binuclear [Ln(μ-Cl)2K]2 core.
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
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
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
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
Baranchikov A., Teplonogova M., Kozlova A. et al., European Journal of Inorganic Chemistry 2026 P. 1–12
Rare earth oxides (RE2O3) were found to react with glycine in an aqueous medium at rather low temperatures (60°С–120°С), forming rare earth oxohydroxyglycinates, RE2O(OH)3(NH2CH2COO)·H2O, with a previously unknown crystal structure. The structure of the europium oxohydroxyglycinate was determined using powder X-ray diffraction. Its layered structure and ability for anion exchange under mild conditions, namely the ...
Added: February 25, 2026
Daniil A. Bardonov, Minyaev M. E., Puntus L. et al., MolBank 2025 Vol. 2025 No. 4 Article M2102
A new bis(cyclopentadienyl) terbium(III) complex with 1,2,4-triphenylcyclopentadienyl and 4,4,4-trifluoro-1-phenylbutane-1,3-dionate ligands was synthesized. Single-crystal X-ray analysis revealed a mononuclear bis(cyclopentadienyl) complex with a diketonate ligand in the bisector plane. The compound under study exhibits a ligand ligand charge transfer state (LLCT), according to optical spectroscopy and crystallographic data. ...
Added: February 19, 2026
Degtyareva S.S., Minyaev M. E., Nifantiev I. et al., Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya 2025 Vol. 51 No. 10 P. 878–885
Specific features of the structures of five various complexes [Y(Me3tach)Cl3(THF)2] (I), [Y(Me3tach)2Cl3] (II), [Y(Me3tach)Cl2(μ-Cl)2YCl2(THF)3] (III), [Y(Me3tach)Cl3(THF)]2 (IV), and [Y(Me3tach)2Cl2]+[Y(Me3tach)Cl4]– (V) formed via the reaction of yttrium chloride tetrahydrofuranate with 1,3,5-trimethyl-1,3,5-triazacyclohexane (Me3tach) are compared. The molecular structures of newly synthesized complexes IV and V are determined by X-ray diffraction (XRD) (CIF files CCDC nos. 2484944 and 2484945, respectively). All complexes, except for ...
Added: February 19, 2026
Bovkunova A., Bazhina E., Shmelev M. et al., Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya 2025 Vol. 51 No. 6 P. 472–487
The reaction of manganese(II) chloride with the azomethine ligand 4-((1H-pyrrol-2-yl)methylene-amino)-4H-1,2,4-triazole (HPyrtrz) affords crystals of 1D polymeric compound [MnII(HPyrtrz)(H2 O)Cl2]n (I). The addition of the coligand 1,10-phenanthroline (Phen) to the synthesis of compound I results in the sequential crystallization of two products: 1D polymeric compound [MnII(Phen)Cl2]n (II) and mononuclear complex [MnII(Phen)2Cl2]·HPyrtrz (III). Complex III is isolated ...
Added: February 10, 2026
Лунев А. М., Sidoruk A., Gontcharenko V. et al., Inorganica Chimica Acta 2022 Vol. 527 No. 120956
New pyrazole-based carboxylic ligand 1-(carboxymethyl)-1H-pyrazole-3,5-dicarboxylic acid (H3L) as well as its lanthanide complexes [LnL(H2O)2]n, Ln=La (1), Ce (2), Pr (3), Nd (4), Sm (5), Eu (6), Gd (7), Tb (8) and [LnL(H2O)]n, Ln= Dy (9), Ho (10), Er (11), Tm (12), Yb (13), Lu (14) have been prepared and studied. Compounds 1-8 represent a 3D ...
Added: January 13, 2026
Ivanova A., Gontcharenko V., Lunev A. et al., Inorganics 2022 Vol. 10 No. 8 Article 104
Two new compounds, namely {(NMe2H2)}[Ln(TDA)(HCOO)] 0.5H2O, Ln = Sm3+ (Sm-TDA) and Gd3+ (Gd-TDA), where TDA3− is the anion of 1H-1,2,3-triazole-4,5-dicarboxylic acid (H3TDA), were synthesized by the solvothermal method in a DMF:H2O mixture. According to single-crystal X-ray diffraction data, the compounds are 3d-MOFs with an anionic lattice and dimethylammonium cations occupying part of the cavities. Based ...
Added: January 13, 2026