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Three-step assembly of 4-aminotetrahydropyran-2-ones from isoxazoline-2-oxides
RSC advances. 2014. Vol. 4. P. 12467–12475.
Naumova A., Mikhaylov A. A., Khomutova Y., Novikov R., Arkhipov D., Korlyukov A., Ioffe S.
Tetrahydropyran-2-ones with a 4-amino function connected to a tertiary carbon atom – a widely naturally occurring fragment – are constructed by a three step protocol from easily available isoxazoline 2-oxides. In the first stage, the carbon skeleton of the target product is formed upon a C,C-coupling of a silyl ketene acetal with a nitronate function, under silyl triflate catalysis. The key step of the assembly consists of the oxidative cleavage of an endocyclic N–O bond of intermediate cyclic nitroso acetals with mCPBA, accompanied with lactone ring closure, and gives rise to β-nitro-δ-lactones in 63–85% yields. The latter are reduced with amalgamated aluminium, to furnish the target scaffold.
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
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
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
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
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
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
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
Лосев М. А., Козлов А. С., Kliuev F. et al., Organic and Biomolecular Chemistry 2023 Vol. 21 No. 42 P. 8477–8481
A simple and atom-efficient way to prepare amides directly from carboxylic acids and nitroarenes was developed. Carbon monoxide as a sole reducing agent provides the ultimate selectivity of the protocol. A straightforward and selective way for the preparation of amides from nitroarenes and carboxylic acids using carbon monoxide as a reductant was developed. This protocol ...
Added: May 22, 2026
Zhukov V. P., Chulkov E., Physica B: Condensed Matter 2024 Vol. 695 Article 416529
Ab initio calculations of the electronic structure and thermoelectric characteristics of low- and high-temperature phases of tin selenide, SnSe, with electronic and hole conductivity have been performed. It is shown that the calculations of thermoelectric properties on the basis of the Boltzmann-Onzager theory with consideration of carrier scattering on optical phonons lead to results in good agreement with experimental data. At temperatures below ...
Added: September 24, 2025
Балакина А. А., Приходченко Т. Р., Якушев И. А. et al., Известия Академии наук. Серия химическая 2023 Т. 72 № 7 С. 1618–1632
The structure of 3-hydroxy-6-methyl-2-ethylpyridinium nitroxysuccinate (2), its cytotoxicity, and its ability to influence the content of intracellular nitrogen monoxide, as well as the formation of reactive oxygen species and lipid peroxidation processes under conditions of induced oxidative stress were studied. It was demonstrated that compound 2 had low cytotoxicity in vitro in both non-cancerous and ...
Added: September 14, 2025
Ilyushchenko M., Salikov R., Litvinenko V. et al., Journal of Organic Chemistry 2023 Vol. 88 No. 9 P. 5661–5670
An approach to the synthesis of seven-membered systems via the chain elongation of nucleophilic propenes and subsequent 8π-electrocyclization is proposed. The cascade reaction yields either cycloheptadienes or bicycloheptenes, and the latter are formed via a 6π-electrocyclization of intermediate cycloheptadienyl anion which was proved to be reversible in a basic medium. The electrocyclic nature of the ...
Added: October 18, 2023
Kolotinskii D. A., Nikolaev V. S., V. V. Stegailov et al., Corrosion Science 2023 Vol. 211 Article 110829
Point Defect Model (PDM) has been successfully employed for aqueous solutions to describe the rate of surface corrosion of structural materials. In this work, the adaptation of PDM for the case of lead–bismuth coolant is developed. The necessary modifications in the set of electrochemical reactions and in the model of electrostatic potential distribution in the ...
Added: February 1, 2023
Cha J., Lee E., Dmitry V. Yandulov, Inorganic Chemistry 2022 Vol. 61 No. 37 P. 14544–14552
Molecular oxygen (O2) remains to be an ideal yet underutilized feedstock for the oxidative transformation of organic substrates and renewable energy systems such as fuel cells. Palladium (Pd) has shown particular promise in enabling these applications. The present study describes a Pd-mediated O2 reduction to water via C–H activation of 9,10-dihydroanthracene (DHA) by a Pd(II) ...
Added: October 24, 2022
Abramov V., Abramova A., Bayazitov V. et al., Processes 2022 Vol. 10 No. 10 Article 2063
Although water contamination with drug residues is a threat to public health, there are currently barely any effective methods of purifying water from pharmaceutical substances. In this study, continuous-flow sonoplasma treatment was used for the complete degradation of tetracycline and ciprofloxacin in polluted municipal water. The addition of CeO2 nanoparticles as catalysts significantly increased the degradation ...
Added: October 23, 2022
I. V. Sedov, Arutyunov V. S., Tsvetkov M. V. et al., Eurasian Chemico-Technological Journal 2022 Vol. 24 No. 2 P. 157–163
The possibility of using coalbed methane to produce methanol is assessed. Methanol can be obtained from methane both by direct partial oxidation and from synthesis gas formed through the oxidative conversion of methane. Thermodynamic analysis of coalbed methane conversion was carried out to determine the conditions for obtaining synthesis gas with the ratio [H2 ]/[CO] = ...
Added: October 7, 2022