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Cyclopentadienyl lanthanide borohydrides derived from the unsubstituted cyclopentadienyl ligand. Unprecedented structural diversity and ε-caprolactone polymerization
Inorganica Chimica Acta. 2022. Vol. 529. Article 120638.
Bardonov D., Komarov P., Sadrtdinova G., Besprozvannyh V., Lyssenko K., Gudovannyi A., Nifant'ev I., Minyaev M., Roitershtein D.
A series of mono-, bis and tris(cyclopentadienyl) complexes of La, Nd and Tb with borohydride ligands were synthesized and structurally characterized. Various structural types of complex anions and cations containing cyclopentadienyl and borohydride ligands in the coordination sphere of Ln3+ have been studied by single-crystal X-ray diffraction. Five different structural types of Cp-lanthanide borohydrides were found for neodymium: {CpNd(BH4)2} in [(CpNd(BH4)2(THF)2] (2Nd); {Cp2Nd(BH4)2}- in [Cp2Nd(BH4)2][Na(18-crown-6)(THF)2] (3Nd); {Cp2Nd(BH4)} in [Cp2Nd(BH4)(THF)] (4Nd); {CpNd(18-crown-6)(BH4)}+ in [Cp2Nd(BH4)2]2[CpNd(18-crown-6)(BH4)][Na(18-crown-6)(THF)2] (6Nd); {Cp3Nd(BH4)}- in [Cp3Nd(BH4)][Na(18-crown-6)(THF)2] (8Nd). Complex anions {Cp2Nd(BH4)2}- and {Cp3Nd(BH4)}- are able to replace each other in the crystal lattice. Mono- and bis(cyclopentadienyl)borohydride complexes of neodymium effectively initiate ε-caprolactone polymerization.
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
Uskov F., Korobkov S., Birin K. P. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 474 Article 116936
Oxidation of sulfides by singlet oxygen has been extensively studied, yet the structure-photoactivity relationship of these photosensitizers remains underinvestigated. In the present work the photocatalytic performance of a set of functionalized palladium(II) porphyrinates was comprehensively investigated in the photocatalytic oxidation of sulfides to reveal mutual influence of structural peculiarities onto the photosensitizing properties. The photophysical ...
Added: May 27, 2026
Kuzmin A. V., Flakina A., Nazarov D. et al., Crystal Growth & Design 2025 Vol. 25 P. 6332 –6344
Oxidation of tetraselenatetracene (TSeT) and bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) by p-chloranil in the presence of metal hexafluoroacetylacetonates: MnII(hfac)₂, CoII(hfac)₂ and PrIII(hfac)₃ followed by precipitation of crystals by n-hexane produces (TSeT₁.₅)⁺{MnII(hfac)₃⁻} (1), (TSeT₁.₅)⁺{PrIII(hfac)₄⁻} (3), (TSeT₂)⁺{CoII(hfac)₂Cl⁻} (4), and (ET₃)⁺{MnII(hfac)₃⁻} (5). Thioindigo dye is introduced into (TSeT₁.₅)⁺(Thioindigo₁.₅){MnII(hfac)₃⁻} (2) due to the appearance of specific C=O···(Se−Se bond) interactions accompanied by the ...
Added: May 6, 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
Daniil A. Bardonov, Svetlana S. Degtyareva, Konstantin A. Lyssenko et al., Inorganica Chimica Acta 2026 Vol. 590 Article 122962
A series of tris(triphenylcyclopentadienyl) ate-complexes [Cp3Ph3LnCl] [MLn]+ (Ln = La, Ce, Pr) MLn = Li(THF)4
(Ln1), K(18-crown-6)(THF) (Ln2), Na(THF)6 (La3) were synthesized by the straightforward salt-metathesis
method. All the structural types have been studied by single-crystal X-ray diffraction. The formation of complexes
results from the concerted arrangement of the phenyl substituents of the three bulky triphenylcyclopentadienyl
ligands respect to ...
Added: November 9, 2025
Kalle P., Bezzubov S., Vener M. et al., Crystal Growth & Design 2025 Vol. 25 No. 20 P. 8658–8664
Sodium acetate (NaOAc), a simple and widely used compound, has been studied structurally in several works; still, uncertainties concerning its polymorphism remain. In the present study, the crystallization conditions of the known polymorphs of anhydrous NaOAc were clarified, whereas their crystal structures were corrected. Two new polymorphs were discovered, one of which (NaOAc II) crystallizes ...
Added: October 15, 2025
Puntus L., Varaksina E., Bardonov D. et al., Optical Materials 2025 Vol. 160 Article 116734
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 ...
Added: July 4, 2025
Flakina A., Nazarov D., Faraonov M. et al., International Journal of Molecular Sciences 2024 Т. 25 № 25 С. 8068
The oxidation of tetraselenatetracene (TSeT) by tetracyanoquinodimethane in the presence of dysprosium(III) tris(hexafluoroacetylacetonate), DyIII(hfac)3, produces black crystals of {TSeT1.5}●+[DyIII(hfac)4]− (1) salt, which combines conducting and magnetic sublattices. It contains one-dimensional stacks composed of partially oxidized TSeT molecules (formal averaged charge is +2/3). Dimers and monomers can be outlined within these stacks with charge and spin ...
Added: April 30, 2025
A.S. Ilin, Strugova A. O., I.A. Cohn et al., PHYSICAL REVIEW MATERIALS 2024 Vol. 8 No. 7 Article 074801
Superconductivity has been found in RuN films obtained by reactive magnetron sputtering. This novel member of the metal nitride superconductors family has a critical temperature of the superconducting transition that varies depending on the substrate, ranging from 0.77 K to 1.29 K. The parameters of the crystal lattice of the superconducting films have been determined: ...
Added: February 25, 2025