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Efficiency of the energy transfer through 5d state of the Ln3+ ion in complexes with diarylcyclopentadienyl ligands
Optical Materials. 2025. Vol. 160. Article 116734.
Puntus L., Varaksina E., Bardonov D., Minyaev M., Lyssenko K., Chernenkiy T., Taydakov I., Nifant'ev I., Roitershtein D.
Lanthanide tris complexes with unsubstituted and diarylcyclopentadienyl ligands have been synthesized and studied by single crystal X-ray diffraction analysis and optical spectroscopy. It is shown that the ligand field
formed by three Cp ligands can be an effective tool to decrease the energy of 4f5d configuration and as a result
for Ce complexes the luminescence in red region and energy of 5d1 level as 470 nm were observed. The energy
transfer scheme S → 4f5d → 4ff* realized in the designed complexes has been deciphered by the comparison of
the spectroscopic data for Ce3+, Pr3+, Gd3+ and Tb3+ ions. The spectroscopic redshift of the first electric dipole allowed 4f-5d transition of the Ce3+ ion was interpreted by combining the centroid shift and the crystal-field
splitting for organometallic compounds at the first time.
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
V.D. Nikonov, Nikitin S. S., Patrakeev M. V., Ionics 2025 Vol. 31 No. 1 P. 675–687
Modification of perovskite-type oxides is an effective way to develop functional materials with advanced properties. The effects of cerium introduction into the A sublattice of La0.5Sr0.5FeO3−δ and variation of La:Sr ratio on the defect structure and charge transfer characteristics were studied in this work. The LaxSr0.85−xCe0.15FeO3−δ oxides were found to be single-phase with cubic (x = 0.1) and orthorhombic ...
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
Kolos A., Nelyubina Y., Godovikova M. et al., Chemistry - A European Journal 2025 Vol. 31 No. 41 Article e202501793
Cyclopentadienyl rhodium complexes (C5R5)RhLx are widely used as homogeneous catalysts. Herein we report the synthesis of such complexes with structurally diverse cyclopentadienyl ligands in one step directly from alkynes. Specifically, reactions of bulky terminal alkynes (tert-butylacetylene or trimethylsilylacetylene) with activated internal alkynes (ethyl 2-butynoate or dimethyl acetylenedicarboxylate (DMAD)) and [(cod)RhCl]2 produce either cyclopentadienyl or pentalene-type ...
Added: February 15, 2026
Do T. T., Xing J., Liu S. et al., APL Materials 2025 Vol. 13 No. 9 Article 091111
Semiconductor lead halide perovskites have attracted significant attention for various applications. Understanding the impact of material composition on optical properties is essential for optimizing device performance. Here, we performed magneto-optical spectroscopy on high-quality bulk CsPbBr3, MAPbBr3, and MAPbI3 single crystals under magnetic fields of up to 30 T. The results revealed distinctive excitonic responses to the magnetic ...
Added: January 26, 2026
Шейнкин А. М., Продьма И. Д., , in: 2024 Conference of Young Researchers in Electrical and Electronic Engineering (ElCon).: IEEE, 2024. P. 991–994.
The article considers the process of development of software and hardware complex of circulatory system parameters measurement (such as glucose level, hemoglobin level, blood oxygen saturation and pulse) using the method of optical spectroscopy.Based on a series of tests on the measurement of glucose absorbed light in solutions using the Unico-1201 spectrophotometer and the AvaSpec-ULS2048CL ...
Added: November 25, 2025
Daria A. Mazur, Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 545 Article 147660
Recent advances in theoretical modelling of the electric double layer (EDL) have significantly improved the
accuracy of key parameters such as differential capacitance and ion profiles, paving the way for molecularlevel
descriptions of electrochemical interfaces. Despite these developments, existing models often lack a
unified physical framework, limiting their ability to capture complex interfacial phenomena such as ion
adsorption and ...
Added: November 11, 2025
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
A.V. Titova, V.V. Izmodenov, S.D. Korolkov, Publications of the Astronomical Society of Australia 2025 Vol. 42 Article e045
Interstellar hydrogen atoms (H atoms) penetrate into the heliosphere through the region of the solar wind interaction with the interstellar plasma due to their large mean free path. Resonant charge exchange of H atoms with protons has been considered as the main interaction process between the components. In the majority of models, other processes like ...
Added: April 22, 2025
A. V. Titova, V. V. Izmodenov, Fluid Dynamics 2024 Vol. 59 No. 8 P. 2435–2444
In this study, we examine the influence of hydrogen–proton (H–p) and hydrogen–hydrogen (H–H) elastic collisions, along with charge transfer with angular scattering, on the velocity redistribution of hydrogen atoms within a plasma layer. To achieve this, we developed a kinetic model to explore H atom behavior in a homogeneous plasma region, assessing how these effects ...
Added: March 21, 2025