G. M. Zirnik, S. A. Sozykin, A. I. Kovalev, D. P. Sherstyuk, A. S. Chernukha, I. A. Solizoda, G. M. Boleiko, S. A. Gudkova, D. A. Vinnik
{"title":"Synthesis of Tin-Substituted Indium–Gallium–Zinc Oxide at Low Temperatures","authors":"G. M. Zirnik, S. A. Sozykin, A. I. Kovalev, D. P. Sherstyuk, A. S. Chernukha, I. A. Solizoda, G. M. Boleiko, S. A. Gudkova, D. A. Vinnik","doi":"10.1134/S0022476625090173","DOIUrl":"10.1134/S0022476625090173","url":null,"abstract":"<p>Due to its unique electronic and optical properties, ternary indium–gallium–zinc oxide (IGZO) is applied in flexible and transparent electronics, including in particular thin-film transistors. The IGZO physical properties depend on the synthesis conditions and the ratio of its main constituents (indium, gallium, zinc, and oxygen) and various dopants. A method to synthesize samples of the In<sub>1–2<i>x</i></sub>GaSn<sub><i>x</i></sub>Zn<sub>1+<i>x</i></sub>O<sub>4</sub> series (<i>x</i> = 0.05, 0.10, 0.15) by nitrate-organic gel combustion is described. In this approach, the synthesis can be carried out in a shorter time and at lower temperatures compared to alternative methods reported in the literature. The resulting samples are studied by powder X-ray diffraction, scanning electron microscopy, and energy-dispersive spectroscopy. The homogeneity of the samples is proved at <i>x</i> = 0.05 and 0.10.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 9","pages":"1951 - 1958"},"PeriodicalIF":1.4,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145248272","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":"Does the Composition of the Surrounding Solution Affect the Structure and Stability of the Protein Complex with a Ligand? A Molecular Dynamics Study","authors":"A. V. Vedkal, E. D. Kadtsyn","doi":"10.1134/S0022476625090185","DOIUrl":"10.1134/S0022476625090185","url":null,"abstract":"<p>The 3D structure of proteins and protein–ligand complexes is determined by protein crystallography methods. In order to make the protein precipitate and prepare a complex, additional substances, including cosolvents, are added to the solution during the crystallization. However the presence of such additives can affect the structure of the protein and/or the complex, so that the XRD result will differ markedly from the structure of the complex in water and in physiological conditions. In the present study, we verify the presence of such influence on the example of a dimer of the SARS-Cov-2 main protease and a ligand exhibiting activity against SARS-CoV-2. An MD simulation of the complex in water and in 5% and 10% solutions of DMSO and dioxane in water is presented. It is shown that changes in the environment do not affect the structure of the protease dimer, but do significantly affect the interaction of the protein with the ligand. The sites of stable ligand bonding depend on the specific environment the complex is placed in. Thus, protein crystallography data should be treated very carefully: results obtained for one medium will not be necessarily true for another medium of a different composition.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 9","pages":"1959 - 1976"},"PeriodicalIF":1.4,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145248296","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":"New Molecular Complex 5,6-Dicyano[1,2,5]Selenodiazolo[3,4-b]Pyrazine c 18-Crown-6","authors":"E. A. Radiush, N. A. Semenov","doi":"10.1134/S0022476625080013","DOIUrl":"10.1134/S0022476625080013","url":null,"abstract":"<p>Slow evaporation of a solution of 5,6-dicyano[1,2,5]selenodiazolo[3,4-<i>b</i>]pyrazine (<b>1</b>) and 18-crown-6 (<b>2</b>) in tetrahydrofuran (THF) yields the <b>1</b><sub>4</sub>·<b>2</b><sub>3</sub> THF<sub>2</sub> (<b>3</b>) molecular crystal complex. The composition of <b>3</b> differs from the 1:1 stoichiometry typical for molecular complexes of 1,2,5-chalcogenadyazole derivatives with crown ethers. The structure of <b>3</b> is determined by single crystal X-Ray diffraction. The crystal packing of <b>3</b> is formed by π-stacking interactions between the molecules of <b>1</b> and by strongly shortened Se⋯O contacts between the molecules of <b>1</b> and <b>2</b>. The Se⋯O contacts meet the geometric criteria of chalcogen bonding.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1553 - 1558"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918285","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. A. Osipov, A. N. Efremov, S. A. Naifert, K. Rajakumar, P. V. Dorovatskii, D. V. Spiridonova, D. A. Zherebtsov
{"title":"Structures of 1,4-Diazabicyclo[2,2,2]Octane Diacetylene Disalicylate and Nitrate","authors":"A. A. Osipov, A. N. Efremov, S. A. Naifert, K. Rajakumar, P. V. Dorovatskii, D. V. Spiridonova, D. A. Zherebtsov","doi":"10.1134/S0022476625080025","DOIUrl":"10.1134/S0022476625080025","url":null,"abstract":"<p>Two salts of 1,4-diazabicyclo[2.2.2]octane (dabco) are synthesized. The first is dabco diacetylenedisalicylate (<b>1</b>) and is characterized by the formation of 1D triple helices. In them, doubly protonated dabco cations link diacetylene disalicylate anions into zigzag-like helices by hydrogen and ionic bonds, and water molecules combine these three single chains into triple ones via hydrogen bonds formed. Rigid anions are drastically bent in the structure of <b>1</b> because of skirting around bulky dabco cations. The structure of the second salt (dabco nitrate (<b>2</b>)) contains hydrogen bonds between single protonated dabco molecules and nitrate anions. The second nitrogen atom is not protonated, obtained nitrate is single-substituted basic dabco salt, and a network of hydrogen bonds is absent in it. The ion packing of <b>2</b> can be described by a model of 0D ion pairs rather than the space ionic lattice.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1559 - 1568"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918480","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}
M. S. Zavakhina, D. G. Samsonenko, P. V. Dorovatovskii, V. A. Lazarenko
{"title":"Structure of the Coordination Polymer Based on Zinc and R-Hexahydromandelic Acid","authors":"M. S. Zavakhina, D. G. Samsonenko, P. V. Dorovatovskii, V. A. Lazarenko","doi":"10.1134/S0022476625080049","DOIUrl":"10.1134/S0022476625080049","url":null,"abstract":"<p>Single crystals of chiral coordination polymer [Zn(<i>R</i>-Hhhm)<sub>2</sub>] (<b>1</b>) are obtained in the interaction of zinc acetate and <i>R</i>-hexahydromandelic acid (<i>R</i>-H<sub>2</sub>hhm) in a water-methanol solution. The compound has a chain structure, which is determined by single crystal X-ray diffraction with synchrotron radiation. Coordination polymer [Zn(<i>R</i>-Hhhm)<sub>2</sub>] is the first example of the structurally characterized coordination compound containing hexahydromandelic acid anions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1577 - 1582"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918572","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. A. Teterin, A. E. Putkov, M. V. Ryzhkov, K. I. Maslakov, A. Yu. Teterin, K. E. Ivanov, S. N. Kalmykov, V. G. Petrov
{"title":"Electronic Structures of Actinide Dioxides","authors":"Yu. A. Teterin, A. E. Putkov, M. V. Ryzhkov, K. I. Maslakov, A. Yu. Teterin, K. E. Ivanov, S. N. Kalmykov, V. G. Petrov","doi":"10.1134/S0022476625080207","DOIUrl":"10.1134/S0022476625080207","url":null,"abstract":"<p>The dependence of valence molecular orbital (MO) energies is obtained for AnO<sub>2</sub> (An = Th–Lr). The energies are calculated by the relativistic discrete variation (RDV) method depending on atomic number Z. Depending on the characteristics of the complex structures of theoretical and available experimental X-ray photoelectron spectra (XPS) of valence electrons in the binding energy range from 0 eV to ~50 eV, the features of the AnO<sub>2</sub> electronic structures are analyzed. This structure appears in the XPS spectra mainly due to the formation of both outer valence MOs from 0 eV to ~15 eV and inner valence MOs (IVMO) from ~15 eV to ~50 eV. The IVMO formation efficiency (experimental observation) characterizes the chemical bond features of actinide dioxides. Good agreement is reached between the calculated and available experimental XPS spectra of valence electrons. It allows us to understand the features of the chemical bond nature and the structures of XPS spectra of valence electrons in the AnO<sub>2</sub> series. Significant covalence effects are observed in AnO<sub>2</sub>, which are caused by overlapping with ligand orbitals of not only An 6<i>d</i> but also 6<i>p</i> and 5<i>f</i> atomic orbitals.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1766 - 1776"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918507","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}
F. Dar Kebira, F. Z. Chiboub Fellah, O. K. Nehar, M. Sönmez Çelebi, S. Boulefred, A. Chiboub Fellah
{"title":"Electrochemical Properties and Hirshfeld Analysis of an Octahedral Nickel Schiff Base Complex","authors":"F. Dar Kebira, F. Z. Chiboub Fellah, O. K. Nehar, M. Sönmez Çelebi, S. Boulefred, A. Chiboub Fellah","doi":"10.1134/S0022476625080177","DOIUrl":"10.1134/S0022476625080177","url":null,"abstract":"<p>This study reports the synthesis and characterization of a nickel complex. Its structure was determined to be octahedral, with the nickel ion coordinated by two cis nitrogen atoms and four oxygen atoms (two from the ligand, two from water molecules). Notably, the aliphatic OH of the ligand did not participate in coordination. Hirshfeld surface analysis was conducted to examine intermolecular interactions, the results confirmed the presence of π-π interactions related to planar stacking, the sum of results provide valuable insights into the crystal packing and structural stability of the complex.We have also investigated the electrochemical behavior of the ligand and the complex by cyclic voltammetry.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1715 - 1729"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918479","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. Yu. Punda, V. E. Zhivulin, S. A. Gudkova, D. A. Vinnik
{"title":"Study of the Structure and Initial Magnetic Permeability of Indium-Substituted Barium Hexaferrite BaFe12–xInxO19 (x = 0–2.25)","authors":"A. Yu. Punda, V. E. Zhivulin, S. A. Gudkova, D. A. Vinnik","doi":"10.1134/S002247662508013X","DOIUrl":"10.1134/S002247662508013X","url":null,"abstract":"<p>The synthesis of single-phase hexaferrite BaFe<sub>12–<i>x</i></sub>In<sub><i>x</i></sub>O<sub>19</sub>, in the crystal structure of which indium partially substitutes for iron (<i>x</i> = 0–2.25), is described together with its crystal structure, chemical composition, and initial magnetic permeability. It is revealed that 1400 °C is the optimal temperature to obtain indium-substituted barium ferrite. Studies of the temperature dependences of the initial magnetic permeability of these ferrites show that as the indium concentration increases, the Curie temperature monotonically decreases. Unit cell parameters of the obtained solid solutions monotonically increase with increasing indium concentration.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1668 - 1677"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918484","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}
K. V. Larionov, E. A. Mochalova, J. J. Pais Pereda, P. B. Sorokin
{"title":"Theoretical Study of New Magnetic Heterostructures WX2/CFGG (X = S, Se, Te)","authors":"K. V. Larionov, E. A. Mochalova, J. J. Pais Pereda, P. B. Sorokin","doi":"10.1134/S0022476625080074","DOIUrl":"10.1134/S0022476625080074","url":null,"abstract":"<p>The development of spintronics, a key field of modern materials science, requires the search for new materials and their combinations for the effective control of spin transport. We report a theoretical study of new magnetic heterostructures based on the Co<sub>2</sub>FeGe<sub>1/2</sub>Ga<sub>1/2</sub> half-metallic Heusler compound (CFGG) and monolayers of tungsten dichalcogenides W<i>X</i><sub>2</sub> (<i>X</i> = S, Se, Te). Structural, magnetic, and electronic properties of the W<i>X</i><sub>2</sub>/CFGG interface are analyzed by the DFT method for both Co- and FeGeGa-terminations of the substrate. The obtained results demonstrate stable ferromagnetism in the CFGG substrate, high level of spin polarization, and the increase of local magnetic moments at the interface. For example, the obtained tunneling magnetoresistance values are as high as 112% and 157% for Co-terminated WS<sub>2</sub>/CFGG and WSe<sub>2</sub>/CFGG, respectively. These results indicate that W<i>X</i><sub>2</sub>/CFGG based magnetic heterostructures are highly promising as a base for spin filters and other spin devices.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1599 - 1605"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918632","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. V. Strelnikova, A. A. Iova, A. S. Ovsyannikov, D. R. Islamov, P. V. Dorovatovskii, V. A. Burilov, A. G. Kiyamov, I. A. Litvinov, S. E. Solovieva, I. S. Antipin
{"title":"Synthesis and Crystal Structure of New Heteroleptic Mononuclear Cobalt(III) Complexes Supported by 2,2'-Bipyrimidine and Lower-Rim 1,3-Disubstituted Calix[4]Arene Derivatives with Salicylideneamine Moieties","authors":"Yu. V. Strelnikova, A. A. Iova, A. S. Ovsyannikov, D. R. Islamov, P. V. Dorovatovskii, V. A. Burilov, A. G. Kiyamov, I. A. Litvinov, S. E. Solovieva, I. S. Antipin","doi":"10.1134/S0022476625080104","DOIUrl":"10.1134/S0022476625080104","url":null,"abstract":"<p>Heteroleptic mononuclear cobalt(III) complexes of the [L–Co<sup>III</sup>(<b>bipyr</b>)]<sup>+</sup> cation type are obtained for the first time by coordinating lower-rim 1,3-disubstituted calix[4]arene derivatives <b>2-3</b> (L) with coordinating salicylideneamine sites, 2,2′-bipyrimidine (<b>bipyr</b>), and cobalt(II) cations. Their structures are determined by single crystal X-ray diffraction. It is shown that regardless of the presence of an azophenyl substituent at the <i>para</i>-position of the coordinating fragment, a similar structural motif is observed that is featured by the cobalt(III) atom coordinated to two chelate N,O-coordinating centers of the macrocyclic ligand and two <b>bipyr</b> nitrogen atoms, forming a distorted octahedral <i>trans</i>-N<sub>4</sub>O<sub>2</sub> coordination sphere. For the complex based on <b>3</b>, containing azophenyl moieties, the 2D porous supramolecular architecture is obtained that is formed by numerous intermolecular CH/π- and π-stacking interactions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 8","pages":"1630 - 1642"},"PeriodicalIF":1.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144918481","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}