Влияние f-заместителей в тиофенолиле на строение и свойства μ2-s-(дифтортиолат)тетранитрозильных биядерных комплексов железа

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Влияние f-заместителей в тиофенолиле на строение и свойства μ2-s-(дифтортиолат)тетранитрозильных биядерных комплексов железа

Журнал неорганической химии. 2023. Т. 68. № 9. С. 1165–1180.

Санина Н. А., Конюхова А. С., Корчагин Д. В., Ованесян Н. С., Куликов А. В., Мумятова В. А., Terentiev A., Алдошин С. М.

New neutral binuclear tetranitrosyl iron complexes of the composition [Fe2R2(NO)4] (R = 2,4-difluorothiophenyl(1) and 3,4-difluorothiophenyl(2)), donors of nitrogen oxide (NO), have been synthesized. The complexes were studied by Mossbauer, IR, and EPR spectroscopy, X-ray diffraction, and elemental analysis. The antibacterial activity and cytotoxicity in Vero cells of the complexes 1, 2 and the previously synthesized complex [Fe2R’2(NO)4] (R’ = 2,4-dichlorothyophenyl(3)) were studied for the first time and analysis of correlation of amount of NO vs biological activity depending on the nature and position of the substituent in the thiophenyl ligand was performed. It was found that complex 2 has antibacterial activity exceeding the activity of the well-known antibiotic kanamycin by 4-fold, and anti-biofilm activity: it inhibits biofilm formation in M. luteus culture by 46% and causes destruction of formed biofilms by 32%., which exceeded the effect of comparison drugs kanamycin and ampicillin.

Research target: Chemistry Biology

Language: Russian

DOI

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ИССЛЕДОВАНИЕ АССОЦИАЦИИ ГЕНЕТИЧЕСКИХ ВАРИАНТОВ С РАЗВИТИЕМ МУЗЫКАЛЬНЫХ СПОСОБНОСТЕЙ ЧЕЛОВЕКА

Kazantseva A. V., A.V. Toropova, Khusnutdinova E. K. et al., ВАВИЛОВСКИЙ ЖУРНАЛ ГЕНЕТИКИ И СЕЛЕКЦИИ, Федеральный исследовательский центр Институт цитологии и генетики Сибирского отделения Российской академии наук» (ИЦиГ СО РАН) (Новосибирск) 2025 Vol. 30 No. 3 P. 470–481

The development of musical abilities, including absolute pitch, musical memory, rhythm sense, and musicality, at a high degree is determined by a hereditary component (up to 68 %). The studies implementing a genome-wide linkage and association approach to musical aptitude have revealed more than 100 genetic loci. This spectrum is comprised of the genes encoding ...

Added: May 29, 2026

Sweet-taste liking is associated with preference for less risky and immediate rewards in economic decision-making

Давидович А. С., Shestakova A., Arzumanyan N. et al., Frontiers in Psychology 2026 Vol. 17 - 2026 P. 1–18

Background: Delay discounting refers to the tendency to choose sooner, smaller rewards over larger, later rewards. Many previous studies link this tendency positively to reward sensitivity, yet the specific mechanisms behind this association remain poorly understood. Reward sensitivity may relate to delay discounting through at least three possible pathways: increased sensitivity to reward size, increased sensitivity ...

Added: May 27, 2026

An IQA/QTAIM Approach to the Chalcogen Bond

Novikov A., 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

Singlet oxygen-mediated oxidation of sulfides with palladium(II) porphyrinates: The effect of partly conjugated peripheral substituents

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

Synthesis of Zwitterionic conjugates of cobalt Bis(dicarbollide) with BODIPY and their Photophysical properties and biological studies

Mezentsev I., Dudarova N., Druzina A. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 479 Article 117316

Novel cobalt bis(dicarbollide) based terminal alkynes with charge-compensated group in a spacer were synthesized by the nucleophilic ring-opening reactions of cyclic oxonium derivatives of cobalt bis(dicarbollide) with N,N-dimethylbut-3-yn-1-amine. A series of zwitterionic conjugates of cobalt bis(dicarbollide) with BODIPY were synthesized using the copper(I)-catalyzed azide-alkyne cycloaddition reaction. The absorption-emission spectra of the synthesized fluorescent conjugates of cobalt ...

Added: May 27, 2026

Revealing Structure-Reporting Patterns of Pyruvylation Effects on 13C NMR Chemical Shifts in Natural Saccharides

Toukach P., Smirnova N. S., Zdorovenko E. L. et al., Analytical Chemistry 2026 Vol. 98 No. 15 P. 10988–10996

Pyruvylation is one of the immunochemically relevant modifications of O-antigens in bacterial and fungal cells. Therefore, fast and relatively simple analytical methods for identifying this modification are highly demanded. 13C NMR spectroscopy is the best candidate for this purpose, but its successful application requires using reference structures and reliable databases. In this work, we collected ...

Added: May 25, 2026

Novelty, Category and Orientation Tuning for Printed Characters: A Magnetoencephalography Study with Fast Periodic Visual Stimulation

Kochetkova Ekaterina, Kostanian D., Martynova O. et al., Brain Topography 2026 Vol. 39 No. 4 Article 51

Letter recognition is assumed to involve several levels of analysis, including coarse tuning for category and novelty and more fine tuning for specific features, related to letter orientation. We employed an oddball fast periodic visual stimulation (FPVS) paradigm with magnetoencephalography (Elekta VectorView, 306 sensors) to study neural discrimination responses in the source space. Using contrasts ...

Added: May 24, 2026

Sodium Hypophosphite Assisted Ruthenium Catalyzed Reductive Amination under Mild Conditions

Зверева О., Клюев Ф. С., Lebedeva N. et al., Organic Letters 2025 Vol. 27 No. 50 P. 13711–13716

Added: May 23, 2026

TBAT as “Multitool” Catalyst for Polysiloxane Synthesis, Modification, and Recycling

Mikhail A. Losev, Andrey S. Kozlov, Afanasyev O. et al., ACS Catalysis 2026 Vol. 16 No. 10 P. 9380–9386

A convenient, stable, and non-toxic substance, tetrabutylammonium difluorotriphenylsilicate (TBAT), can be used as an organocatalyst in all stages of polymer lifetime: synthesis, modification, and recycling. The fluorine-containing initiator showed high activity in the polymerization of siloxanes compared to classic organocatalytic systems. Using kinetically controlled ROP, a high-molecular-weight PDMS (Mn up to 820 𝑘𝑔/𝑚𝑜𝑙) was prepared at room ...

Added: May 22, 2026

Reductive coupling of nitroarenes with carboxylic acids – a direct route to amide synthesis

Лосев М. А., Козлов А. С., Клюев Ф. С. 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

Molecular dynamics simulations refine the pathogenicity of ACVRL1 kinase domain variants by quantifying impacts on ATP binding in pulmonary arterial hypertension

Borovikova I., Okhrimenko G., Zamyatin V. et al., Journal of Structural Biology 2026 Vol. 218 No. 2 Article 108315

Single amino acid substitutions in the ATP-binding domain of ACVRL1, a key receptor in the bone morphogenetic protein (BMP) signaling pathway, are frequently classified as variants of uncertain significance (VUS), complicating molecular diagnosis for pulmonary arterial hypertension (PAH) and Hereditary Hemorrhagic Telangiectasia (HHT). Since aberrant ATP binding disrupts downstream SMAD1/5/8 phosphorylation, we employed molecular dynamics ...

Added: May 20, 2026

uPAR deficiency triggers TGFβ1-mediated fibrotic remodeling in a cardiac perivascular-like microenvironment

Goltseva Y., Tsokolaeva Z., Beloglazova I. et al., Stem Cell Research and Therapy 2026 Vol. 17 No. 1 Article 112

Background Cardiac fibrosis represents a significant health burden, with endothelial dysfunction and damaged perivascular microenvironment increasingly recognized as key contributors to fibrotic remodeling. The urokinase plasminogen activator receptor (uPAR), a critical component of the urokinase system, plays a pivotal role in vascular remodeling and fibrosis. While prior evidence indicates that uPAR deficiency leads to microvascular dysfunction and perivascular fibrosis, ...

Added: May 19, 2026

Dataset of solubility values for organic compounds in binary mixtures of solvents at various temperatures

Bezzubov S., Malikov D., Krasnov L. et al., Scientific data 2026 Vol. 13 Article 727

Solubility is a crucial property of organic compounds, impacting their potential applications in synthetic chemistry, materials science and drug design. Moreover, in technological processes mixtures of solvents are often utilized, making the solubility assessment more complicated. Predicting solubility values in mixtures of solvents from a molecular structure can help to address this issue, although a ...

Added: May 19, 2026

Perovskite nanoparticles Cs4PbBr6 and CsPbBr3: synthesis, analysis and peculiar optical properties

Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.

All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...

Added: May 14, 2026

CsPbBr3 and Cs4PbBr6 perovskite nanoparticles: hidden potential of Cs4PbBr6 or ineffective fluorescence?

Гущина В. А., Mendeleev Communications 2025 Vol. 35 No. 2 P. 193–195

All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are intensively studied for their unique optical properties, though synthesizing single-phase nanoparticles has posed challenges. Detailed synthesis method of CsPbBr3 and Cs4PbBr6 single-phase nanoparticles and their chemical and phase analysis are described. Distinctive optical characteristics, such as photoluminescence, optical band gap and the Urbach tail region, are revealed and explained within the current ...

Added: May 14, 2026

SERS effect on the surface of ZnO nanorods coated with CsPbBr3

Гущина В. А., Physics of Complex System 2026 Vol. 7 No. 1 P. 3–15

Heterostructures based on ZnO nanorods and CsPbBr3 nanocrystals were investigated for their potential as semiconductor SERS substrates. We found that ZnO morphology governs the efficiency of interfacial energy transfer, leading to enhanced photoluminescence under 390 nm excitation and a noticeable reduction of the bandgap in the composites. Raman analysis revealed a pronounced intensity enhancement and ...

Added: May 14, 2026

On the Issue of Biological Activity of Cobalt bis(dicarbollide) Derivatives: Conformation of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− Anion

Мальцева В. Е., Ananyev I., Sivaev I. et al., Journal of Cluster Science 2025 Vol. 36 No. 5 Article 161

The conformational mobility of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− anion, which has been chosen as a model compound for many potential drugs based on cobalt bis(dicarbollide), was studied by 1H NMR spectroscopy, single crystal X-ray diffraction and quantum chemical calculations. According to the results of quantum chemical calculations, the most favourable conformation for [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− is the transoid conformation, which is stabilized by one ...

Added: May 13, 2026

Расчет энтальпии образования и константы ионного равновесия органических веществ методами квантовой химии

Мальцева В. Е., Оскорбин А. А., Журнал общей химии 2023 Т. 93 № 11 С. 1722–1735

С использованием композитных методов квантово-химических расчетов и метода атомизации выполнены расчеты энтальпии образования для тестового набора из 79 соединений с точностью 3.8, 4.5, 4.7 кДж/моль для методов G4, G4MP2, CBS-QB3 соответственно. По результатам статистического анализа отклонений теоретических значений от экспериментальных выявлено присутствие ошибок, возникающих на этапе оптимизации геометрии из-за неучтенных в расчете корреляционных эффектов. Для ...

Added: May 13, 2026

КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ МЕХАНИЗМА ЭКСТРАКЦИИ Fe(III) ИЗ СОЛЯНОКИСЛОГО ВОДНОГО РАСТВОРА ЭВТЕКТИЧЕСКИМИ РАСТВОРИТЕЛЯМИ НА ОСНОВЕ 1-ОКТАНОЛА

Мальцева В. Е., Ananyev I., Милевская А. В. et al., Теоретические основы химической технологии 2025 Т. 59 № 3 С. 13–22

Проведено квантово-химическое моделирование механизма экстракции Fe(III) из солянокислого раствора с использованием гидрофобных эвтектических растворителей на основе 1-октанола. Установлено, что путь реакции существенно различается в зависимости от того, является ли инертный компонент донором или акцептором водородной связи в димере с октанолом. На основе оценки прочности водородных связей показано, что более слабое взаимодействие между компонентами упрощает протекание ...

Added: May 13, 2026

Design of Eutectic Solvents with Specified Extraction Properties Based on Intermolecular Interaction Energy

Мальцева В. Е., Ananyev I., Kozhevnikova A. et al., Molecules 2024 Vol. 29 No. 21 Article 5022

A new approach to managing the extraction properties of eutectic solvents based on aliphatic alcohols is proposed. Aliphatic alcohols, when functioning as hydrogen bond donors within a eutectic solvent, significantly enhance the solvent’s efficiency in extracting metal ions. Conversely, when the alcohol acts as a hydrogen bond acceptor, its extraction properties diminish. Molecular modelling reveals ...

Added: May 13, 2026

Coordination copolymerization of α-olefins with non-conjugated polar vinyl monomers: current catalytic approaches and prospects for practical applications

Садртдинова Г. И., Nifantiev I., Vinogradov A. et al., Russian Chemical Reviews 2025 Vol. 94 No. 9 P. 1 – 55

The reactivity of polar vinyl monomers, unsaturated compounds containing functional groups, depends on the presence or absence of conjugation between the C=C bond and the neighbouring unsaturated moieties or donor heteroatoms. Conjugated polar vinyl monomers (acrylates, vinyl ethers, etc.) (co)polymerize upon free-radical initiation. The reaction is widely used to produce numerous polymer materials that qualitatively differ ...

Added: May 12, 2026

Mechanistic Insights of Ethylene Polymerization on Phillips Chromium Catalysts

Ilya Nifant’ev, Komarov P., Guzelia Sadrtdinova et al., Polymers 2024 Vol. 16 No. 5 Article 681

Silica-supported chromium oxide catalysts, also named Phillips chromium catalysts (PCCs), provide more than half of the world’s production of high- and medium-density polyethylenes. PCCs are usually prepared in the Cr(VI)/SiO2 form, which is subjected to reductive activation. It has been explicitly proven that CO reduces Cr(VI) to Cr(II) species that initiate ethylene polymerization; ethylene activates ...

Added: May 12, 2026

Synthesis, Structures, and Optical Properties of Semiconductor Perovskite Nanoparticles CsBX3 (B = Pb, Mn; X = Br, Cl)

Гущина В. А., Russian Journal of Inorganic Chemistry 2024 Vol. 69 No. 6 P. 940–948

Currently, ABX3 nanoparticles (NPs) based on lead halides attract the attention due to their unique optical properties and a wide range of applications. The preparation of NPs with lead as a partial or complete replacement is particularly interesting because of the toxicity of this chemical element and most of its compounds. In this study, we propose a ...

Added: May 6, 2026

Discovery of Novel 1,3,5-Triazine Derivative as Potent Anticancer Agent: DNA and HSA Binding, MTT Assay

Chernov I., Protas A., Popova E. et al., Biochemistry. Biokhimiia 2025 Vol. 19 No. 3 P. 279–287

This article reports the synthesis, characterization, cytotoxic activity, DNA binding study and antioxidant activity of N-(2-(2-(2-azidoethoxy)ethoxy)ethyl)-4,6-di(aziridin-1-yl)-1,3,5-triazin-2-amine. The synthesized compound was found to possess cytotoxic effects against six various cancer cell lines including HeLa, HCT116, T96G, A549, MCF7, and PANC-1 and non-cancer ECV cell line. Additionally, the capacity for DNA binding was assessed. The addition of 1,3,5-triazine ...

Added: April 15, 2026