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Phenyl substitution as an effective way to control the luminescent properties of polyphenylcyclopentadienyl lanthanide complexes
Mendeleev Communications. 2024. Vol. 34. No. 3. P. 325–328.
Puntus L., Daniil A. Bardonov, Varaksina E., Ilya V. Taydakov, Dmitrii M. Roitershtein, Ilya E. Nifant’ev, Konstantin A. Lyssenko
Lanthanide complexes [CpXLnCl2(Me3tach)]n (Ln = Tb, Gd; CpX = Cp, CpPh, CpPh; Me3tach = 1,3,5-trimethyl-1,3,5- triazacyclohexane; n = 1, 2), containing cyclopentadienyl (Cp), 1,3-diphenylcyclopentadienyl (CpPh) and tetraphenyl- cyclopentadienyl (CpPh) anions as ν-bonded antenna ligands, have been synthesized. A combined analysis of quantum chemical, optical and X-ray diffraction data has shown that the introduction of phenyl groups into the Cp ring leads to the inevitable appearance of intraligand charge transfer states due to the nonequivalence of the phenyl rings.
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Milevskii N. et al., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704
The use of hydrophobic deep eutectic solvents (DESs) as extractants for metal ion separation is largely due to the ease of their preparation and the possibility of modifying them depending on the composition of the metal mixture to be separated. However, the most common approach to DES modification involves the replacement of the extractant, while ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Golubev A. V. et al., Russian Journal of Inorganic Chemistry 2026 Vol. 71 P. 724–736
Two voluminous polymer silver(I) salts of perchlorinated dodecoborate clusters, {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n (1) and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n (2) were synthesized. The 35Cl nuclear quadrupole resonance (NQR) spectroscopy supplemented with the X-ray diffraction data was applied for identifying and analyzing noncovalent interactions Cl···X in these salts. Whereas in X-ray diffraction, noncovalent interactions are associated with the presence of the shortened ...
Added: October 2, 2026
Мальцева В. Е., Rozhkov A., Ananyev I. et al., Inorganic Chemistry 2026 Vol. 65 No. 22 P. 12484–12496
Despite the well-established importance of chalcogen bonding in crystal engineering and supramolecular chemistry, experimental charge density data for TeII-centered chalcogen bonds have remained entirely absent, leaving the electronic nature of these interactions uncharacterized at the level of directly measured electron density. Here, we report the first high-resolution X-ray diffraction (HRXRD) study of TeII-centered chalcogen bonds, ...
Added: October 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Solizoda I. A. et al., Metals and Materials International 2026 P. 1–9
Off-stoichiometric boron-doped chemically complex intermetallic alloys (CCIMAs) have recently emerged as a new avenue for overcoming the low temperature brittleness of ordered superlattices. However, their behavior at high temperatures remains unexplored. In this study, a novel (Ni39.6Co29.3Cr10Al15.8Ta3.3Nb2)98.5B1.5 CCIMA was prepared and its oxidation resistance over a wide temperature range (500 °C–950 °C) was studied. The ...
Added: October 1, 2026
Kashpurovich I., Oleynichenko A., Stegailov V., Supercomputing Frontiers and Innovations 2026 Vol. 13 No. 1 P. 52–73
We report a high-performance implementation of the resolution-of-the-identity Hartree–Fock method that fully exploits the permutational symmetry of three-center electron repulsion integrals (ERI). The present implementation adopts a hybrid MPI+OpenMP parallelization strategy. Two different algorithmic approaches (with and without the pre-transformation of ERIs) are compared. A custom data layout introduced previously is employed. Designed to efficiently ...
Added: September 28, 2026
Li Y., Han J., Zaman N. et al., ACS Applied Materials & Interfaces 2026 Vol. 18 No. 39 P. 54241–54251
The development of lead sulfide (PbS) quantum dot (QD) photodetectors for short-wave infrared (SWIR) applications has been fundamentally limited by the thermodynamic instability of large PbS QD facets, which leads to aggregation and epitaxial fusion. In this work, robust thermodynamic stabilization was achieved by introducing methylammonium chloride (MACl) in PbS QD surface passivation, as validated ...
Added: September 26, 2026
Kuzmin A. V., Хасанова Э. И., Хасанов С. С., Journal of Experimental and Theoretical Physics 2026 Vol. 169 No. 3 P. 306 –313
The single crystals of the layered organic conductor κ-BEDT-TTF₂Cu₂(CN)₃ were studied by X-ray diffraction and X-ray photoemission spectroscopy. The electronic structure of the conducting BEDT-TTF₂ layer and its Fermi surface details were analyzed by quantum chemical calculations within the DFT level theory based on structure model of the isolated positively charged conducting layers in a ...
Added: May 6, 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
Bezzubov S., Tatarin S., Kinzhalov M. et al., Inorganic Chemistry 2026 Vol. 65 No. 3 P. 1793–1800
A series of ESIPT-capable IrIII-(acyclic diaminocarbene species) (ESIPT = Excited-state intramolecular proton transfer) exhibiting strong photoluminescence properties is described. The emission profile is strongly influenced by the nature of the azaheterocyclic fragment in the diaminocarbene ligand: pyrazine-derived species display phosphorescence bands red-shifted by approximately 100 nm compared to their pyridine analogues. This redshift is attributed ...
Added: February 17, 2026
Tatarin S., Meshcheriakova E., Korshunov V. et al., Optical Materials 2026 Vol. 172 Article 117806
Development of stimuli-responsive emissive materials is of great importance, and design of transition metal complexes with varying number of external chelating fragments may contribute to this field. In this work, three bis-cyclometalated iridium complexes with 2-acyl-pyrazolone ligands in both metalated and ancillary modes were synthesized and studied by various spectroscopic techniques, single-crystal X-ray diffraction and ...
Added: February 15, 2026
Voronina J., Zvereva O., Shmelev M. et al., Journal of Molecular Structure 2026 Vol. 1349 Article 143748
New copper trifluoroacetate complexes with 3-arylidene-1-pyrrolines as N-donor ligands were synthesized through the interaction of trifluoroacetic acid salts of 3-arylidene-1-pyrrolinium derivatives (L-X, where X = Cl, Br, F, Et, OMe, OEt, Me, OH) with copper acetate. These complexes exhibit diverse structural motifs: Cl- and Br-substituted ligands form coordination polymers featuring octahedrally coordinated copper ions. Ligands ...
Added: February 10, 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
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
Roitershtein D., Puntus L., Varaksina E. et al., Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya 2025 Vol. 51 No. 3 P. 218–225
The reaction of europium dibenzoylmethanate complex Na+[Eu(Dbm)4]– with 1-alkyl-4-dimethylaminopyridinium
salts gives compounds [RNC5H4NMe2]+[Eu(Dbm)4]– (Dbm = [PhC(O)CHC(O)–
Ph]), where R = C10H21 (I) or a set of oligomers CnH2n+1, (n is even) ([(R-NC5H4NMe2)]I) with a weightaverage
molecular weight Mw = 1520 (II). The molecular structure of complex I was established by X-ray diffraction
analysis (CCDC no. 2405293). Compounds I and ...
Added: November 9, 2025
Petrakova N., Demina A., Zobkova Y. et al., Journal of Alloys and Compounds 2025 Vol. 1037 Article 181865
The hydroxyapatite powders with co-doping of Ca2+ with Na+ and Ce3+ were obtained by aqueous precipitation.
Co-doping was considered as a method of charge compensation in the cationic sublattice of the HA structure by
means of the 2Ca2+→Ce3+ + Me+ in order to maintain the stability of phase composition, improve the optical
and microstructural properties of the HA ...
Added: November 5, 2025
Tarasevich A., Li J., Kniazeva M. et al., PRX Energy 2025 Vol. 4 No. 2 Article 023005
Metastable nonradiative centers (supertraps) are significant energy loss channels in perovskite optoelectronic devices. In their active state, supertraps induce substantial energy loss through nonradiative recombination of free charge carriers. Transitions between active (energy loss) and passive (no energy loss) states result in photoluminescence (PL) blinking on timescales from milliseconds to seconds. The presence of blinking allowed us to ...
Added: April 30, 2025
Нелюбов А. Ю., Tarasevich A., Павленко М. И. et al., Physical Review B: Condensed Matter and Materials Physics 2025 Vol. 111 No. 15
LX centers are a recently discovered class of impurity centers in diamonds, which are characterized by nearly phononfree, spectral narrowband, and intense fluorescence at room temperature. Such a set of properties pave the way for a variety of applications, including sensing and single-photon emission. The latter requires a detailed study of photophysical processes of single ...
Added: April 28, 2025
Зиновьев В. А., Смагина Ж. В., Зиновьева А. Ф. et al., Физика и техника полупроводников 2024 Т. 58 № 5 С. 238–241
In this work the luminescent properties of structures with linear periodic chains of Si nanodisks with embedded GeSi quantum dots were studied. It was found that the formation of linear chains of resonators leads to a change in the intensity and directivity of quantum dots emission. Narrow high-Q peaks that are associated with collective modes ...
Added: November 24, 2024
Korshunov V., Kiskin M., Taydakov I., Journal of Luminescence 2022 Vol. 251 Article 119235
A series of novel brightly emitting Eu3+ coordination compounds with 1,3-diketones bearing a thiophene moiety and a linear CnF2n+1 chain (n = 1–8) were synthesized and fully characterized. The dependence of back energy transfer (BET) processes on the fluorinated chain length of the ligand environment was investigated in detail. The rates of radiative, non-radiative, and ...
Added: November 23, 2024
Taydakov I., Gavrikov A., Metlin M. et al., Dalton Transactions 2023 Vol. 52 No. 47 P. 17911–17927
The first Yb complexes comprising a quinoline-2-carboxylate (quinaldinate, Q−) ligand, namely 1D-polymeric [Yb(acac)2(Q)]n (1, acac− is the acetylacetonate (pentane-2,4-dionate) anion) and mononuclear [Yb(acac)2(Q)(Phen)] (2, Phen is 1,10-phenanthroline), are reported. The bifunctionality of both complexes as field-induced single-molecule magnets (SMMs) and near IR luminophores has been revealed. The SMM properties of 1 and 2 have been ...
Added: November 23, 2024
Svetlana S. Degtyareva, Daniil A. Bardonov, Afanaseva A. et al., Inorganic Chemistry 2024 Vol. 63 No. 4 P. 1867–1878
nCl3(THF)3 (Ln = Y, La ÷ Nd, Sm ÷ Lu) readily react with the tridentate 1,3,5-trimethyl-1,3,5-triazacyclohexane (Me3tach) ligand to form mono- or binuclear lanthanide trichloride complexes, depending on the stoichiometry of the reaction and the ionic radius of the metal: mononuclear pseudosandwich [LnCl3(Me3tach)2], (Ln = Y, La ÷ Ho) or binuclear complexes [Ln2Cl6(Me3tach)3], or [LnCl3(Me3tach)(THF)]2 ...
Added: November 22, 2024