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Noncovalent interactions in gold(iii) tetrakis(4-butoxyphenyl)porphyrinate structures
CrystEngComm. 2023. Vol. 25. No. 33. P. 4755–4767.
Bardina E., Makotchenko E., Kirill P. Birin, Baidina I., Sukhikh T.
Gold(III) porphyrinates have been extensively studied due to their high stability and anticancer activity. Less attention has been paid to the structural features of such compounds. In this work, a new gold(III) complex [Au(TBPP)][AuCl4] (1) was synthesized in high yield starting from 5,10,15,20-tetrakis(4-butoxyphenyl)porphyrin (TBPPH2). The compound was characterized by IR, 1H NMR and UV-vis spectroscopy, ESI-MS, cyclic voltammetry and elemental CHN analysis. The crystal structure of 1 was determined using X-ray diffraction analysis. The crystalline phases [Au(TBPP)]2[AuCl4][AuCl2]*2HOAc (1a) and [Au(TBPP)]2[AuCl4][AuCl2] (1b) were also isolated. Analysis of all three crystal structures revealed the tendency of the [Au(TBPP)]+ cationic complex to form weak intermolecular Au⋯Au, Au⋯Cl, and Au⋯O interactions with [AuCl4]− anions, HOAc molecules, and neighboring [Au(TBPP)]+ cations. DFT calculations at the ωB97XD/DZP-DKH level of theory confirmed the noncovalent nature of these interactions.
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
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
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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 ...
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Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
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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
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
Sarkar R., Habib M., Pal S., The Journal of Physical Chemistry Letters 2022 Vol. 13 No. 31 P. 7213–7219
Macromolecular porphyrin nanorings are receiving significant attention because of their excellent optoelectronic properties. However, their efficiencies as potential solar materials are significantly affected by nonradiative charge recombination. To understand the recombination mechanism by alternating structural parameters and using tight-binding nonadiabatic molecular dynamics, we demonstrate that charge recombination depends strongly on the mode of the linker ...
Added: November 19, 2025
Mondal S., Habib M., Sarkar R. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 17 P. 4737–4744
Porphyrin nanoring has been attracting immense attention due to its light harvesting capacity and potential applications in optical, catalysis, sensor, and electronic devices. We demonstrate by nonadiabatic quantum dynamics simulations that the photovoltaic efficiency can be enhanced by template engineering. Altering the hexadentate template (T6) with two tridentate templates (2T3) within the porphyrin ring (P6) ...
Added: November 18, 2025
Soldatova A., Сберегательное дело за рубежом 2022 Т. 3 С. 47–57
Against the background of growing interest of private investors in stock market instruments, the concept of an "all-weather" or "eternal" portfolio is becoming popular. This article examines the origins of modern portfolio theory, analyzes the features of the formation of an "all-weather" portfolio depending on the stages of the economic cycle, and provides indicators for ...
Added: July 8, 2025
Bondarenko K., Санников О. А., Пространственная экономика 2025 Т. 21 № 1 С. 136–162
The paper discusses current development of the world financial system through the processes of transforming its architecture or stabilizing the existing model. The study is based on the data on international trade and international reserves of different countries of the world (both developing and developed), as well as on the structure of financial claims (assets) ...
Added: March 14, 2025
Samoilova O., Pratskova S., Shaburova N. et al., Materials Letters 2023 Vol. 350 Article 134932
The microstructure, phase composition, and corrosion behavior of Al0.25CoCrFeNiCu0.25 and Al0.25CoCrFeNiCu0.25Au0.1 high-entropy alloys (HEAs) in a 0.5 M H2SO4 solution have been studied. The Al0.25CoCrFeNiCu0.25Au0.1 HEA demonstrates a high corrosion resistance with a corrosion current density of Icorr = (8.46 ± 0.05) μA/cm2. Introducing a small amount of gold is a promising method for obtaining corrosion-resistant HEAs. ...
Added: February 18, 2025
Laurinavichyute V., Nizamov S., Mirsky V. M., Analytical Chemistry 2025 Vol. 97 No. 2 P. 1160–1169
Single nanoparticle (NP) cyclic voltarefractometry (CVR), realized as wide-field surface plasmon resonance microscopy (SPRM) in combination with potential cycling, has been proposed and applied to the in situ study of TiO2 NPs. Electrochemical activity of TiO2 is mainly observed outside the electrochemical stability window of water. Therefore, the response of individual anatase (a-TiO2) and rutile (r-TiO2) NPs ...
Added: January 21, 2025
Tsyklinskaya A. M., Polivanovskaia D. A., Grammatikova N. E. et al., Reactive and Functional Polymers 2024 Vol. 205 Article 106099
For the first time, a pronounced biocidal activity of modified polymers with a porphyrin content of 21.4 μM
(0.002 wt%) against Staphylococcus aureus was demonstrated. In order to develop new biocidal polymer coatings,
a study was carried out on diglycidyl ether of bisphenol A (DGEBA) and porphyrin-modified oligomeric diamine
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Polivanovskaia D., Abdulaeva I., Kirill P. Birin et al., Journal of Catalysis 2022 Vol. 413 P. 342–352
New promising photoactive functionalized pyrazinoporphyrins were prepared and preliminarily tested as homogeneous catalysts in the photooxidation of organic sulfides. An extremely low loading of the catalysts (10−3 mol%) allowed oxidation of thioanizole to the corresponding sulfoxide with the conversion of 98–100%, TON ca. 95060–98000 and TOF ca. 5941–6125, providing the selectivity of the corresponding sulfoxide ...
Added: January 23, 2024