Phenyl substitution as an effective way to control the luminescent properties of polyphenylcyclopentadienyl lanthanide complexes

Puntus L.; Daniil A. Bardonov; Varaksina E.; Ilya V. Taydakov; Dmitrii M. Roitershtein; Ilya E. Nifant’ev; Konstantin A. Lyssenko

doi:10.1016/j.mencom.2024.04.005

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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.

Research target: Chemistry

Keywords: crystal structure luminescence charge transfer state Cyclopentadienyl ligand lanthanide ions

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

ELECTRONIC STRUCTURE AND CHARGE TRANSFER IN THE κ-BEDT-TTF₂Cu₂(CN)₃ ORGANIC CONDUCTOR: THE ROLE OF Cu²⁺ IMPURITIES

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

Bis(1,2,4-triphenylcyclopentadienyl) Terbium 4,4,4-trifluoro-1-phenylbutane-1,3-dionate

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

Photoinduced Tautomerisation of ESIPT-Capable Iridium(III) Complexes with Rationally Designed Acyclic Diaminocarbene Ligands

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

Cyclometalated iridium(III) complexes with acyl-pyrazolone ligands – towards tunable versatile building blocks and AIE emitters with external chelating fragments

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

Synthesis, structural features and molecular docking studies of Cu (II) coordination compounds with 3-arylidene-1-pyrrolines

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

New Manganese(II) Coordination Compounds with 4-((1H-Pyrrol-2-yl)methylene-amino)-4H-1,2,4-triazole

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

New Carboxylate Anionic Sm-MOF: Synthesis, Structure and Effect of the Isomorphic Substitution of Sm3+ with Gd3+ and Tb3+ Ions on the Luminescent Properties

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

Europium Coordination Compounds for the Design of a Polyethylene-Based Luminescent Composite Material

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