A. A. Grekova, K. S. Grishakov, K. P. Katin, M. M. Maslov
{"title":"Influence of Substitutional Doping by Boron and Nitrogen Atoms on Electronic and Optical Characteristics of Diamanes","authors":"A. A. Grekova, K. S. Grishakov, K. P. Katin, M. M. Maslov","doi":"10.1134/S0022476625020027","DOIUrl":"10.1134/S0022476625020027","url":null,"abstract":"<p>The influence of nitrogen and boron dopants on the electronic and optical properties of carbon diamanes with the AA packing is studied. The conducted density functional theory calculations show that introducing high concentrations of impurity atoms (6.3% and 12.5% of the number of carbon atoms) into the diamane structure has almost no effect on the lattice constant but significantly changes the band gap: it increases by 0.97 eV upon the introduction of nitrogen atoms, decreases by 0.94 eV upon the introduction of boron atoms, and decreases by 0.82 eV upon the simultaneous introduction of both atoms. These structural and electronic properties suggest that boron- and nitrogen-doped diamanes can be used in the synthesis of lateral heterostructures for the production of nanoelectronic devices. The recorded Raman and IR spectra can be used to identify doped diamanes by means of characteristic vibrational modes of boron and nitrogen atoms inside the diamane crystal lattice.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"230 - 239"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. V. Shurygin, I. A. Kurbatov, D. A. Rivas Velaskes, A. N. Mazeika, V. V. Korochentsev, V. I. Nemtinov, S. M. Pisarev
{"title":"Electronic Structure of Toluic Acid Isomers","authors":"A. V. Shurygin, I. A. Kurbatov, D. A. Rivas Velaskes, A. N. Mazeika, V. V. Korochentsev, V. I. Nemtinov, S. M. Pisarev","doi":"10.1134/S002247662502009X","DOIUrl":"10.1134/S002247662502009X","url":null,"abstract":"<p>Spatial, vibrational, and electronic structures of ortho-, meta-, and para-isomers of toluic acid are calculated by density functional theory methods. Energies and locations of molecular orbitals are obtained. The Mulliken atomic charge distribution is analyzed. The valence and core spectra of electronic levels of <i>p</i>-toluic acid are measured for the first time by X-ray photoelectron spectroscopy techniques and interpreted. Optical absorption spectra are recorded in solutions with different ethanol concentrations. The unit cell parameters are determined by X-ray diffraction techniques. The effect of the methyl group on the electronic structure and excited states is revealed together with reactivity. The applicability of toluic acid isomers as the ligand environment in REE complexes is shown.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"304 - 319"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis and Structures of Bidentate Lewis Acid Complexes R[OB(C6F5)2]2 (R = C2H4, p-C6H4) with Pyrazine","authors":"P. I. Kudina, M. A. Kryukova, I. V. Kazakov","doi":"10.1134/S002247662502012X","DOIUrl":"10.1134/S002247662502012X","url":null,"abstract":"<p>Single crystals of complexes between bidentate Lewis acids R[OB(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>2</sub> (R = C<sub>2</sub>H<sub>4</sub>, <i>p</i>-C<sub>6</sub>H<sub>4</sub>) and pyrazine (pyz) are obtained for the first time and characterized by the single crystal X-ray diffraction analysis. Despite the possible formation of polymeric compounds, there is the monodentate coordination of pyrazine molecules to each of boron atoms of bidentate acid.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"346 - 352"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. S. Zavgorodnii, M. A. Kryukova, A. Y. Timoshkin
{"title":"Donor-Acceptor Complexes of the Lewis Acid Ga[N(C6F5)2]3 with Pyridine and Diethyl Ether","authors":"A. S. Zavgorodnii, M. A. Kryukova, A. Y. Timoshkin","doi":"10.1134/S0022476625020040","DOIUrl":"10.1134/S0022476625020040","url":null,"abstract":"<p>Donor-acceptor complexes of the Ga[N(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>3</sub> Lewis acid with pyridine and diethyl ether are prepared for the first time and characterized by single-crystal XRD. The gallium atom in the complexes has a trigonal-pyramidal environment with bond angles significantly differing from the tetrahedral ones, indicating a hindered character of the transformation of the Lewis acid from the free state to the geometry of the donor-acceptor complex.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"251 - 260"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
I. A. Solizoda, S. A. Sozykin, G. M. Zirnik, A. Chernukha, S. A. Gudkova, D. A. Vinnik
{"title":"Erratum to: Study of the Effect of Synthesis Parameters on the Phase Formation Conditions for Indium, Gallium, and Zinc Oxides","authors":"I. A. Solizoda, S. A. Sozykin, G. M. Zirnik, A. Chernukha, S. A. Gudkova, D. A. Vinnik","doi":"10.1134/S0022476625020180","DOIUrl":"10.1134/S0022476625020180","url":null,"abstract":"","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"434 - 434"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
V. M. Grishkova, O. R. Kritskiy, A. B. Trofimov, A. D. Skitnevskaya
{"title":"Theoretical Investigation of the Effect of Intermolecular Interactions on the Spectrum of Doubly Ionized States in Uracil-nH2O (n = 1-4) Systems","authors":"V. M. Grishkova, O. R. Kritskiy, A. B. Trofimov, A. D. Skitnevskaya","doi":"10.1134/S0022476625020039","DOIUrl":"10.1134/S0022476625020039","url":null,"abstract":"<p>The formation of radical-cation states with vacancies in inner-valence levels upon the effect of ionizing radiation on biological systems can initiate electron-emission relaxation processes. Ionization of the initial molecule with the formation of the dicationic state corresponds to the Auger decay. If molecules of the nearest environment are ionized, then it is the intermolecular Coulombic decay (ICD). Recent studies show that intermolecular interactions, including those with a solvent, are an important factor determining the probability of such relaxation processes and their energy characteristics. DNA and RNA nucleic bases are known to have some amount of water molecules in their nearest environments. In this work, using the equation-of-motion method in the EOM-DIP-CCSD variant, we consider the effect of the number of water molecules and their orientations in uracil complexes (U) U–<i>n</i>H<sub>2</sub>O, <i>n</i> = 1-4 on the spectrum of dicationic states formed by the described processes. It is shown that the lowest energies of ICD states are due to water coordination to uracil at positions most characteristic of RNA. The energy of states with vacancies on different molecules decreases with increasing number of water molecules from 1 to 3, and then remains invariant. The number of ICD dicationic states increases with increasing number of environment molecules, which indicates the significant role of nonlocal decays in solution.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"240 - 250"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
L. S. Kibis, D. A. Svintsitskiy, I. Yu. Ovsyuk, A. V. Romanenko, T. Y. Kardash, O. A. Stonkus, E. M. Slavinskaya, A. I. Boronin
{"title":"State of the Active Component and Catalytic Properties of Modified Platinum-Titanium Catalysts for Selective Ammonia Oxidation","authors":"L. S. Kibis, D. A. Svintsitskiy, I. Yu. Ovsyuk, A. V. Romanenko, T. Y. Kardash, O. A. Stonkus, E. M. Slavinskaya, A. I. Boronin","doi":"10.1134/S0022476625020106","DOIUrl":"10.1134/S0022476625020106","url":null,"abstract":"<p>Fundamental research is essential for developing new generation catalysts and optimizing the characteristics of existing catalytic systems, because it allows establishing key parameters determining the activity and selectivity of the studied reactions. In this work, the activity of supported platinum-titanium catalysts in the selective oxidation of ammonia is studied. The influence of modifying additives (potassium chloride and tungsten oxide) on the physicochemical and catalytic properties of the Pt/TiO<sub>2</sub> system is considered. Structural methods such as powder XRD and transmission electron microscopy showed that the studied catalysts contain highly dispersed platinum particles. The effect of oxidation-reduction treatment on the oxidation state of platinum on the surface of modified and unmodified catalysts is determined by <i>ex situ</i> X-ray photoelectron spectroscopy. It is shown that doping the samples by tungsten oxide and potassium chloride stabilizes the metallic platinum state and the oxidized Pt<sup>2+</sup> state, respectively. The correlation between the active component state and catalytic properties shows that the activity of samples below 180 °C improves upon the introduction of tungsten oxide and their selectivity to molecular nitrogen below 250 °C increases upon the introduction of potassium chloride.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"320 - 337"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yu. O. Chikunova, E. E. Vorobieva, S. I. Moseenkov, E. V. Parkhomchuk, E. N. Gribov, N. O. Shaparenko, D. V. Kozlov
{"title":"Template Synthesis of Macroporous Tin(IV) Oxide for its Use as an Electrocatalyst Support","authors":"Yu. O. Chikunova, E. E. Vorobieva, S. I. Moseenkov, E. V. Parkhomchuk, E. N. Gribov, N. O. Shaparenko, D. V. Kozlov","doi":"10.1134/S0022476625020143","DOIUrl":"10.1134/S0022476625020143","url":null,"abstract":"<p>Owing to its semiconductor properties, tin(IV) oxide is widely used in gas sensors, photo- and electrocatalysis, fuel cells, electrolyzers etc. In this work, macroporous SnO<sub>2</sub> samples are synthesized by impregnating polystyrene (PS) microspheres with sols containing SnCl<sub>4</sub> and alcohol (96% ethanol, isopropanol, or <i>n</i>-butanol). After impregnation, the composites undergo drying and annealing. After drying, the same samples are washed with water for more complete hydrolysis followed by annealing. The resulting SnO<sub>2</sub> samples are studied by powder X-ray diffraction, X-ray photoelectron spectroscopy, X-ray fluorescence analysis, low-temperature N<sub>2</sub> adsorption (77 K), mercury porosimetry, and scanning electron microscopy. The effect of washing with alcohol and water on the porous characteristics and electrical conductivity of the materials is studied.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"369 - 385"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581296","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
E. N. Kudryavtseva, A. V. Medved′ko, A. D. Arutyunyan, K. A. Gevorkyan, M. V. Galstyan, S. P. Gasparyan, S. Z. Vatsadze, G. V. Romanenko, A. A. Korlyukov, E. V. Tretyakov
{"title":"Synthesis, Molecular and Crystal Structures of Polyfluoroaryl-Substituted Aminodiaza- and Aminotriazadamantanes","authors":"E. N. Kudryavtseva, A. V. Medved′ko, A. D. Arutyunyan, K. A. Gevorkyan, M. V. Galstyan, S. P. Gasparyan, S. Z. Vatsadze, G. V. Romanenko, A. A. Korlyukov, E. V. Tretyakov","doi":"10.1134/S0022476625020118","DOIUrl":"10.1134/S0022476625020118","url":null,"abstract":"<p>4-((5,7-Dimethyl-1,3-diazaadamantan-6-yl)amino)-2,3,5,6-tetrafluorobenzonitrile, 5,7-dimethyl-<i>N</i>-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazaadamantane-6-amine, 4-((1,3,5-triaza-adamantan-7-yl)amino)-2,3,5,6-tetrafluorobenzonitrile, and <i>N</i>-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3,5-triaza-adamantane-7-amine are prepared by the interaction of 5,7-dimethyl-1,3-diazaadamantane-6-amine or 1,3,5-triazaadamantane-7-amine with the corresponding polyfluorinated aromatic compound (perfluorobenzonitrile or perfluoronitrobenzene). All the compounds are structurally characterized by NMR and IR spectroscopy, high-resolution mass spectrometry, and XRD. The structures of triazaadamantane derivatives, in contrast to substituted diazaadamantanes, contain multiple short F⋯F contacts.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"338 - 345"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis, Crystal Structure, and Hirshfeld Analysis of a Novel Schiff Base Compound 5-Hydroxy-2-{[(Propan-2-yl)Iminio]Methyl}Phenolate","authors":"A. Ayyappan, S. Arockiasamy","doi":"10.1134/S0022476625020015","DOIUrl":"10.1134/S0022476625020015","url":null,"abstract":"<p>5-Hydroxy-2-{[(propane-2-yl)iminio]methyl}phenolate with an empirical formula of C<sub>10</sub>H<sub>13</sub>NO<sub>2</sub> was synthesized by a reaction between 2,4-dihydroxybenzaldehyde and isopropyl amine in an aqueous ethanolic medium. The Schiff base compound was characterized by elemental analysis, IR spectroscopy, NMR, mass-spectrometry, thermogravimetry (TG), and single-crystal X-ray diffraction (XRD). The compound was crystalized in an orthorhombic crystal system with a space group of <i>Pna</i>2<sub>1</sub>. The azomethine functional group (–HC=N–) was confirmed by the band at 1638 cm<sup>–1</sup> in its IR spectrum. The compound is thermally stable from 40-154 °C losing only 0.2% of its weight. The thermogram indicated the absence of hydration or lattice water. The compound exhibits keto-enol tautomerism with a zwitterionic structure. The non-covalent interactions (NCI) were studied by various computational methods such as Hirshfeld surface analysis, NCI plot, and scatter plot (RDG vs sign (λ<sub>2</sub>)ρ). The major contributors to the Hirshfeld surface contacts are O⋯/H⋯O (21.5%) and C⋯/H⋯C (25.3%). The non-covalent interactions and the crystal parameters are: <i>a</i> = 10.3839(9) Å, <i>b</i> = 9.9442(8) Å), <i>c</i> = 9.2223(8) Å, α = β = γ = 90°, <i>Z</i> = 4.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 2","pages":"215 - 229"},"PeriodicalIF":1.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}