?
Inhibition by Water during Heterogeneous Brønsted Acid Catalysis by Three-Dimensional Crystalline Organic Salts
Crystal Growth and Design, United States. 2021. Vol. 21. No. 11. P. 6364–6372.
Gak A., Kuznetsova S., Nelyubina Y., Korlyukov A., Li H., North M., Zhereb V., Riazanov V., Peregudov A., Ekaterina Khakina, Lobanov N., Khrustalev V., Belokon Y.
A new self-assembled and self-healing class of metal free, recyclable, heterogeneous Brønsted acid catalysts has been developed by the protonation of aniline derivatives (tetrakis(4-aminophenyl)methane, leuco-crystal violet, benzidine, and p-phenylenediamine) with aromatic sulfonic acids (tetrakis(phenyl-4-sulfonic acid)methane, and 2,6-naphthalenedisulfonic acid). As a result, five three-dimensional crystalline organic salts were obtained, linked by hydrogen bonds and additionally stabilized by the opposite charges of the components. The catalytic activities of crystalline organic salts have been explored in industrially important epoxide ring-opening and acetal formation reactions. The presence of encapsulated water inside frameworks and had an inhibitory effect on the performance of the catalysts. X-ray diffraction analysis of hydrated and dehydrated samples of and indicated that water of crystallization served as a cross-linking agent, diminishing the substrate induced “breathing” affinities of the frameworks.
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
Medvedev M., Journal of Chemical Information and Modeling 2025 Vol. 65 No. 12
Added: November 12, 2025
Wary R. R., Das A., Emir S. Amirov et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 20 P. 5180–5187
A facile method to modify the ZnO catalyst by nitrogen doping and synthesis of a highly oriented flower-like structure is reported. The generated system exhibits an enhanced photoinduced charge separation through the lightning rod effect. A well-aligned structure and high aspect ratio of ZnO nanorods is confirmed by the XRD, FESEM and TEM analyses. Efficient ...
Added: May 15, 2025
Smirnov I., Biriukov K., Shvydkiy N. et al., Journal of Organic Chemistry 2024 Vol. 89 No. 14 P. 10338–10343
Manganese complexes [(arene)Mn(CO)3]+ were prepared in one step from arenes and Mn(CO)5Br. They were found to be efficient catalysts in the carbonyl cyanation with TMSCN, CO2 fixation by epoxides, and direct reductive amination in the presence of syngas. The amination reaction tolerated various reducible functional groups. The synergy of carbon monoxide and hydrogen in syngas provides high ...
Added: January 23, 2025
Tyukina S., Velmiskina J., Dmitrienko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 7 P. 2105 – 2110
Added: October 29, 2024
Krivoshchapov N., Medvedev Michael G., Journal of Chemical Information and Modeling 2024 Vol. 64 No. 11 P. 4542–4552
Added: October 29, 2024
Stanislav I. Bezzubov, Yakushev I., Medvedev A. et al., Crystal Growth & Design 2023 Vol. 23 No. 10 P. 7252–7265
A novel class of crystalline hydrogen peroxide adducts, peroxosolvates of zwitterionic sulfonic acids C2H7NO3S·H2O2 (1), p-C6H7NO3S·H2O2 (2), p-C6H7NO3S·0.5(H2O2) (3), m-C6H7NO3S·H2O2 (4), o-C6H7NO3S·H2O2 (5), C5H5NO3S·H2O2 (6), C12H8N2O3S·H2O2 (7), C8H17NO3S·2(H2O2) (8), C10H9NO4S·1.25(H2O2)·0.25(H2O) (9), C10H9NO4S·H2O2 (10), and C10H9NO4S·0.94(H2O2)·0.06(H2O) (11), were prepared from highly concentrated hydrogen peroxide, and their structures were determined by X-ray crystallography. In all compounds, first ...
Added: September 16, 2024
Nifantiev I., Vinogradov A., Vinogradov A. et al., Industrial & Engineering Chemistry Research 2023 Vol. 62 No. 15 P. 6347–6353
Hydrogenated oligomers of higher α-olefins (primarily,dec-1-ene) with uniform structure represent high-quality poly-α-olefin oil (PAO) base stocks. High yields of lightweight dec-1-ene oligomers (DPn = 3−4) can be achieved by using 5,10-dihydroindeno[1,2-b]indole-based zirconium ansa-complexes,“heterocenes”. Unusual catalytic behavior of heterocenes served as a starting point for the present study, during which new, more synthetically available and active ...
Added: February 3, 2024
Biswajit C., Zvinchuk A., Aysin R. et al., Catalysis Surveys from Asia 2021 Vol. 25 P. 419–423
New catalysts prepared by simple mixing of molecular iodine and inexpensive monodonor amines can efficiently catalyze the coupling of CO2 with different epoxides at moderate temperatures (60–90 °C), pressures (10–56 atm) and low (0.25–0.5 mol %) catalytic loading. The molecular systems can be considered as the simplest and most inexpensive catalyst for the reactions. ...
Added: January 31, 2023
Evgeniya Podyacheva, Afanasyev O., Vasilyev D. et al., ACS Catalysis 2022 Vol. 12 No. 12 P. 7142–7198
Borrowing hydrogen or the hydrogen autotransfer amination is a powerful approach to create single C–N bonds, starting from stable and readily available substrates: amines and alcohols. It is considered as one of the most atom-efficient and green methods to synthesize complex amines. Herein, we attempted to arrange the array of the existing data in a ...
Added: September 6, 2022
Balashev S., Gupta N., Kosenko D. N., Monthly Notices of the Royal Astronomical Society 2021 Vol. 504 No. 3 P. 3797–3811
Hydroxyl (OHOH) is known to form efficiently in cold gas (T ~ 100 K) along with the molecule H2H2 and can be used as an efficient tracer of the diffuse molecular gas in the interstellar medium (ISM). Using a simple formalism describing the HI/H2HI/H2 transition and a reduced network of major chemical reactions, we present a semi-analytical prescription to ...
Added: February 4, 2022
Orekhov N., Kondratyuk N., Logunov M. et al., Crystal Growth & Design 2021 Vol. 21 No. 4 P. 1984–1992
On the basis of computational and experimental approaches, we provide molecular-level insights into melamine cyanurate (M-CA) self-assembly in aqueous solution and identify corresponding mechanisms of aggregation. Our analysis implies that small M-CA molecular complexes are stabilized predominantly via aromatic π–π-stacking rather than by formation of hydrogen bonds. We demonstrate that variation of the [M]/[CA] component ...
Added: May 26, 2021
Doronin S., Budkov Y., Itkis D., Carbon 2021 Vol. 175 P. 202–214
Based on the quantum-mechanical theory of electron transfer (ET), the parameter was proposed to describe the electrochemical activity of doped graphenes. The parameter is calculated using the density of states (DOS), local density of state (LDOS) values, which are in turn obtained from the density functional theory (DFT) calculations and reorganization energies of redox system. ...
Added: January 12, 2021
Ananyev I., Бокач Н. А., Кукушкин В. Ю., Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 2020 Vol. 76 P. 436–449
The abundance and geometric features of nonbonding contacts between metal centers and `soft' sulfur atoms bound to a non-metal substituent R were analyzed by processing data from the Cambridge Structural Database. The angular arrangement of M, S and R atoms with angle(R-S center dot center dot center dot M) down to 150 degrees was a ...
Added: August 11, 2020
Ananyev I., Дмитриенко А., Карноухова В. et al., Journal of Physical Chemistry A 2017 Vol. 121 No. 23 P. 4517–4522
Strength of interaction between Baders atomic basins, enclosed by zero-flux surfaces of electron distribution, was proposed to be a measure of elastic deformation of an interaction. The set containing 53 atomic aggregate and covering all range of interaction strength (from van der Waals interactions to triple covalent bonds) was calculated by DFT and perturbation theory ...
Added: October 4, 2019
L.A. Surin, Astrophysical Journal 2017 Vol. 838 No. 1 P. 1–7
We report the first high resolution spectroscopic study of the NH3–H2 van der Waals molecular complex. Three different experimental techniques, a molecular beam Fourier transform microwave spectrometer, a millimeter-wave intracavity jet OROTRON spectrometer, and a submillimeter-wave jet spectrometer with multipass cell, were used to detect pure rotational transitions of NH3–H2 in the wide frequency range ...
Added: November 15, 2018