?
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.
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., 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
Ahmad Ostovari Moghaddam, Zaitseva O., Uporov S. et al., Iranian Journal of Materials Science and Engineering 2024 Vol. 21 No. 3 P. 16–22
High entropy intermetallic compounds (HEICs) are an interesting class of materials combining the
properties of multicomponent solid solutions and the ordered superlattices in a single material. In this work,
microstructural and magnetic properties of (CoCuFeMnNi)Al, (CoCuFeMnNi)Zn3, (FeCoMnNiCr)3Sn2,
(FeCoNiMn)3Sn2 and Cu3(InSnSbGaGe) HEICs fabricated by induction melting are studied. The magnetic
properties of the HEICs were determined mainly by the nature ...
Added: January 12, 2025
Alexander E. Baranchikov, Kozlova T., Sergey Ya. Istomin et al., ChemistrySelect 2024 Vol. 9 No. 17 Article e202401010
A previously unknown double ceric sodium phosphate hydrate Na1.97Ce1.03(PO4)2 ⋅ xH2O containing both ceric and cerous cations was obtained by the hydrothermal treatment of amorphous ceric phosphate mixed with a sodium hydroxide aqueous solution. The presence of Ce3+ in the structure was proved by HERFD-XANES and ESR spectroscopy. Iterative transformation factor analysis of HERFD-XANES data allowed estimating ...
Added: December 26, 2024
Лысенко К. А., Roitershtein D., Бардонов Д. А. et al., Доклады Академии Наук. Химия 2024 Т. 516 № 1 С. 52–58
Впервые проведен топологический анализ функции распределения электронной плотности в кристалле для лантанидорганического соединения на примере комплекса CpLuCl2(THF)3. Определены
заряды на атомах. Подтвержден преимущественно ионный характер связи Lu–лиганд, но при этом
обнаружен существенно-ковалентный характер связи Lu–Cp. Установлены энергии связей Lu–лиганд. ...
Added: December 15, 2024
Ivanova A., Polikovskiy T., Victoria E. Gontcharenko et al., Sensors and Actuators, A: Physical 2024 Vol. 379 Article 115969
Luminescence thermometry, leveraging the temperature-dependent luminescent properties of coordination compounds, offers precise and remote temperature measurement. However, many existing luminescent thermometers exhibit a narrow peak in temperature sensitivity, restricting their effective operating range. In this study, we synthesized new complexes [LnL2(NO3)(TPPO)2], where Ln = Eu (1), Tb (2), Gd (3), Tb0.94Eu0.06 (4), (HL - 4,4,4-trifluoro-1-(furan-2-yl) ...
Added: November 22, 2024
Deltsov I., Ivan V. Ananyev, Meerov D. et al., Journal of Organic Chemistry 2023 Vol. 89 No. 1 P. 174–182
A majority of known and newly synthesized energetic materials comprise polynitrogen or nitrogen–oxygen heterocycles with various explosophores. However, available structural combinations of these organic scaffolds are finite and are about to reach their limits. Herein, we present the design and synthesis of a series of sulfur-containing polyazole structures comprising 1,3,4-thiadiazole and furazan rings linked by ...
Added: June 24, 2024
Осинцева С. В., Семейкин О. В., Долгушин Ф. М. et al., Координационная химия 2023 Т. 49 № 12 С. 790–800
При получении рутениевого димера [Ru(CO)2Cp]2 в термической реакции циклопентадиена с Ru3(CO)12 как минорный продукт получен тетраядерный кластер [Ru(μ3-CO)Cp]4 (I). Для кластера I проведены спектральные (ЯМР 13С и 1H, ИК) и структурные исследования. Кристаллизацией I в разных условиях получены два типа темно-вишневых кристаллов, самого кластера Iа и его тетрагидрата Iб, строение которых установлено методом РСА (CCDC № 2241197 и 2241199 соответственно). На основании ...
Added: June 24, 2024
Vorobyova A., Shilov A. I., Boltalin A. I. et al., Mendeleev Communications 2021 Vol. 31 No. 3 P. 356–358
A new protic ionic liquid (Tс = 14±1 °C) – pyridinium hydrogen dinitrate – was obtained at room temperature from a solution of pyridinium nitrate in anhydrous nitric acid in a desiccator over P2O5. Single crystal X-ray diffraction study revealed that the solid state structure of [(PyH)2(NO3)][H2(NO3)3] consists of hydrogen bonded cations [(PyH)2(NO3)]+ and anions ...
Added: June 5, 2024
Danilovich I. L., Deeva E. B., Bukhteev K. Y. et al., Physical Review B: Condensed Matter and Materials Physics 2020 Vol. 102 No. 9 P. 0
The low-dimensional magnetic systems tend to reveal exotic spin-liquid ground states or form peculiar types of long-range order. Among systems of vivid interest are those characterized by the triangular motif in two dimensions. The realization of either ordered or disordered ground state in triangular, honeycomb, or kagome lattices is dictated by the competition of exchange ...
Added: June 5, 2024