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1,5-Hydride-Shift-Triggered Cyclization for the Synthesis of Unsymmetric Julolidines
Synthesis. 2021. Vol. 53. No. 24. P. 4689–4699.
Shirokova V., Ikonnikova V., Solyev P., Lushpa V., Korlyukov A., Volodin A., Baleeva N., Baranov M., Mikhaylov A. A.
Directly accessible 8-substituted tetrahydroquinolines undergo 1,5-hydride shift-triggered cyclization to provide hardly accessible julolidine derivatives in 20-98% yield under scandium (III) triflate catalysis. The scope of the reaction, several follow-up transformations and a remarkable side-process discovered during the conditions optimization are highlighted.
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
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., 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
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
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
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
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
Ankudinov N., Alexeev N., Podyacheva E. et al., Chemical Science 2025 Vol. 16 No. 15 P. 6298–6306
Organic compounds with boron–nitrogen bonds are widely used as fluorescent sensors and semiconducting materials. This paper presents a new approach for the formation of B–N bonds via catalytic insertion of nitrenes into B–H bonds. The reaction proceeds most selectively for cyclic boranes with a 2-phenylpyridine framework and nitrenes generated in situ by the oxidation of ...
Added: February 15, 2026
Tsygankov A., Kozlov A., Liao S. et al., Coordination Chemistry Reviews 2024 Vol. 519 Article 216114
Transition metal (TM)-based catalysts are indispensable tools in modern organic synthesis. Although many efficient catalysts based on TMs are already known, further improvement of catalytic system activity remains one of the major goals of transition metal coordination chemistry. A large number of TM-based catalysts contain halide ligands, mostly chlorides and bromides. Transition metal fluorides have ...
Added: January 23, 2025
Jiang X., Tan J., Liu D. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 13 P. 3611–3618
Further improving the activity and selectivity of photocatalytic CO2 reduction remains a challenge. Herein, we propose a new strategy for synergistically promoting photocatalytic CO2 reduction by combining two-dimensional (2D) ferroelectric polarization and single-atom catalysis. Our calculations showed that the ferroelectric polarization of CuBiP2Se6 provides the internal driving force for the separation and migration of photogenerated carriers, which provides ...
Added: April 11, 2024
Petrova V., Domnin A., Porozov Yuri et al., Journal of Computational Chemistry 2024 Vol. 45 No. 3 P. 170–182
Prediction of catalytic reaction efficiency is one of the most intriguing and challenging applications of machine learning (ML) algorithms in chemistry. In this study, we demonstrated a strategy for utilizing ML protocols applied to Quantum Theory of Atoms In Molecules (QTAIM) parameters to predict the ability of the A17 L47K catalytic antibody to covalently capture ...
Added: January 29, 2024
Lukin R., Grigoriev R., Yarullin A. et al., , in: Proceedings of the NeurIPS 2021 Competitions and Demonstrations Track.: PMLR, 2022. P. 1–12.
In this report, we describe the Open Catalyst Challenge held at NeurIPS 2021, focusing on using machine learning (ML) to accelerate the search for low-cost catalysts that can drive reactions converting renewable energy to storable forms. Specifically, the challenge required participants to develop ML approaches for relaxed energy prediction, i.e. given atomic positions for an ...
Added: January 12, 2024
Komarova A., Dmitry S. Perekalin, Organometallics 2023 Vol. 42 No. 13 P. 1433–1438
There is a common assumption that replacement of the classical catalyst based on rare and expensive noble metals by the catalysts based on earth-abundant metals will dramatically reduce the costs of organic synthesis. Herein we demonstrate that it may not be true, mainly because sophisticated organic substrates and modern reagents are often as expensive as ...
Added: August 11, 2023
Runikhina S., Afanasyev O., Kuchuk E. et al., Chemical Science 2023 Vol. 14 P. 4346–4350
Converter gas is a large scale waste product that is usually burned to carbon dioxide and contributes to the world emission of greenhouse gases. Herein we demonstrate that instead of burning the converter gas can be used as a reducing agent in organic reactions to produce valuable pharmaceuticals and agrochemicals. In particular, amide-based selected drug ...
Added: August 11, 2023
Shvydkiy N., Rimskiy K., Dmitry S. Perekalin, Applied Organometallic Chemistry 2023 Vol. 37 No. 3 Article e7008
The readily available cyclobutadiene platinum complex [(C4Et4)PtCl2] catalyzes hydrosilylation of alkenes and alkynes. The reaction typically proceeds at room temperature and does not require any solvent. The target products are obtained from both terminal and internal alkynes, as well as from terminal alkenes in 43−99% yields. The scope of silanes includes various tertiary silanes (Et3SiH, ...
Added: January 24, 2023
Kolos A., Nelyubina Y., Dmitry S. Perekalin, Organometallics 2022 Vol. 41 No. 21 P. 3038–3043
The parent ethylene rhodium(I) complex [(C2H4)2RhCl]2 reacts with internal alkynes to give binuclear metallacycles [(C4R4)Rh2Cl2(C2H4)]2 (R = Me, Et, CH2OMe, Ph), which can act as catalytic intermediates in cyclotrimerization reactions. These metallacycles can be converted into catalytically inert metallocenes CpRh(η5-C4R4RhCp) by addition of CpTl. Further reactions of these metallocenes with [CpRhI2]x and AgBF4 lead to ...
Added: January 24, 2023