Journal of Structural Chemistry最新文献

{"title":"Influence of Zirconium Oxide Additives on the Phase Composition and Texture of Heat-Treated Titanium Dioxide","authors":"A. A. Shutilov,&nbsp;G. A. Zenkovets,&nbsp;V. Y. Gavrilov","doi":"10.1134/S002247662605015X","DOIUrl":"10.1134/S002247662605015X","url":null,"abstract":"<p>The structure of ZrO₂-doped titanium dioxide (3-10 wt.% ZrO₂) subjected to a 500-900 °C heat treatment is studied by powder XRD, electron microscopy, and adsorption methods. It is shown that the doping leads to the formation of TiO₂-based nanostructured compounds composed of incoherently intergrown highly dispersed anatase crystallites separated by inter-block boundaries containing stabilized zirconium ions. This nanostructure prevents the nanocrystalline anatase particles from sintering into a regular structure and therefor stabilizes the anatase phase at quite high temperature, thus leading to the formation of a large specific surface area and a more developed porous structure than that of pure titanium dioxide.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1124 - 1134"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196306","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":"Structure of Compounds Based on 2-Mercapto-4-Methyl-5-Thiazole Acetic Acid","authors":"M. S. Zavakhina,&nbsp;D. G. Samsonenko,&nbsp;V. P. Fedin","doi":"10.1134/S0022476626050021","DOIUrl":"10.1134/S0022476626050021","url":null,"abstract":"<p>Single crystals of a solvate of 2,2′-dithiobis(5-carboxymethyl-4-methylthiazole) (H₂dmta) and dioxane (<b>1</b>), a [Cu₆(Hmta)₆]·5Nmp·H₂O hexanuclear copper(I) complex (<b>2</b>), and two [Zn(Hmta)₂] coordination polymers (framework-like <b>3a</b> and layered <b>3b</b>) are prepared at room temperature from solutions containing 2-mercapto-4-methyl-5-thiazole acetic acid (H₂mta). The structures of these compounds are determined by XRD.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"987 - 994"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196361","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":"Mono(aminopyridinate)Titanium Tribenzyl - First Example of Structurally Characterized Titanium Tribenzyl Coordinated by Bidentate N-Ligands","authors":"A. Noor,&nbsp;S. Qayyum","doi":"10.1134/S0022476626050057","DOIUrl":"10.1134/S0022476626050057","url":null,"abstract":"<p>First example of structurally characterized tribenzyltitanium of anionic bidentate N-ligands is reported. The herein isolated organometallic derivative, a tribenzyltitanium complex stabilized by an aminopyridinato ligand is synthesized via salt metathesis reaction by reacting three equivalents of [C₆H₅CH₂MgCl] with the mono(aminopyridinate)titanium trichloro precursor. The compound [C₅₀H₅₈N₂Ti], crystallizes in the monoclinic space group, <i>P</i>2₁/<i>n</i> with unit cell parameters: <i>a</i> = 18.2110(8) Å, <i>b</i> = 13.5360(4) Å, <i>c</i> = 18.4810(9) Å, β = 109.443(3)°, <i>V</i> = 4295.8(3) Å³, <i>Z</i> = 4. All three benzyl groups are η¹-coordinated. Crystal packing and Hirshfeld analyses show C⋯H interactions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1014 - 1020"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196357","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":"Cocrystals, Mixed Films, and Heterostructures Based on Metal Phthalocyanines: Structures, Intermolecular Interactions, and Functional Properties (Review)","authors":"D. V. Bonegardt,&nbsp;T. V. Basova","doi":"10.1134/S0022476626050100","DOIUrl":"10.1134/S0022476626050100","url":null,"abstract":"<p>Metal phthalocyanines (MPcs) and their derivatives represent a unique class of organic semiconductors whose functional properties can be efficiently modulated at both molecular and supramolecular levels. In this review, we systematize the current advances in the synthesis of cocrystals, mixed films, and heterostructures based on MPcs, including their fluorinated analogues. We analyze the effects of composition, stoichiometry, and deposition conditions on the crystal structure, morphology, and functional characteristics of the obtained materials. Special attention is paid to the study of the role of noncovalent interactions, such as π–π stacking and hydrogen bonds, in the formation of ordered supramolecular ensembles. It is demonstrated that the effective combination of donor and acceptor components can result in ambipolar conductivity, decreased band gap, appearance of ferromagnetism at room temperature, and significantly enhanced charge carrier mobility. We discuss the strategy to control the molecular orientation and the degree of film order by means of molecular patterns, e.g., polyphenol, polythiophene, perylene derivatives.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1054 - 1074"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196355","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":"Conductivity of Heavily Boron-Doped Diamond: Modeling and Manifestations in Admittance Spectroscopy Measurements","authors":"N. I. Alekseev,&nbsp;I. V. Oreshko,&nbsp;V. I. Zubkov,&nbsp;A. N. Aleshin,&nbsp;N. N. Zhogal,&nbsp;A. V. Solomnikova","doi":"10.1134/S0022476626050215","DOIUrl":"10.1134/S0022476626050215","url":null,"abstract":"<p>Results of admittance spectroscopy measurements of heavily boron-doped diamond characteristics are analyzed. The following observed features are explained by calculating changes in positions and widths of dopant zones: a different value of the dopant activation energy and a characteristic breakpoint on the conductivity temperature dependence. The calculation reveals a countermovement of the ground state zone and the group of highly excited states inside the diamond bandgap. As a result, the Fermi level at high dopant concentrations crosses the first excitation potential with temperature decreasing to a certain value. Consequently, there is a jump in the dopant′s effective activation energy, and the hopping conductivity mechanism is initiated. This behavior is naturally realized in high-frequency admittance spectroscopy measurements.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1195 - 1208"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196316","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":"Magnesium and Zinc Aminopyridinates: Structural and Hirshfeld Analyses","authors":"A. Noor,&nbsp;S. Qayyum,&nbsp;A. Dickert","doi":"10.1134/S0022476626050082","DOIUrl":"10.1134/S0022476626050082","url":null,"abstract":"<p>Rare examples of mononuclear magnesium and zinc bis(aminopyridinates) are isolated by reacting two equivalents of N-(2,4,6-triimethylphenyl)-[6-(2,4,6-triimethylphenyl)-pyridine-2-yl]-amine with Mg<i>n</i>Bu₂ and ZnEt₂, respectively. X-ray analysis reveals isostructural five coordinate [M(Ap)₂(thf)] complexes (M = Mg or Zn). The two compounds crystallized in the monoclinic space group, <i>C</i>2/<i>c</i> with nearly identical cell parameters. Structural analyses show that the two aminopyridinato ligands adopt the common head to tail arrangement with anionic function localized at the amido nitrogen atom. The observed τ₅ values of the two complexes indicate distorted trigonal bipyramidal geometries. Crystals packing shows identical C⋯H π-interactions. Hirshfeld surface analyses and the two-dimensional fingerprint plots indicate intermolecular H⋯H contacts and H⋯C/C⋯H π-interactions with nearly identical contributions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1035 - 1044"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196317","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":"Effect of Electron Active Substituents on the Magnetic Behavior of Cobalt Dioxolene Complexes","authors":"M. G. Chegerev,&nbsp;O. P. Demidov,&nbsp;M. V. Arsenyev,&nbsp;A. V. Piskunov,&nbsp;M. Yu,&nbsp;A. A. Starikova","doi":"10.1134/S0022476626050124","DOIUrl":"10.1134/S0022476626050124","url":null,"abstract":"<p>A series of ionic cobalt dioxolene complexes of general formula [(Me₂TPA)Co(R–DBCat)]PF₆ (where R = OH (<b>1</b>), NO₂ (<b>2</b>), and CH₂OMe (<b>3</b>), Me₂TPA = bis(6-methyl-2-pyridyl)methyl-(2-pyridylmethyl) amine)) is obtained based on trisubstituted 4,6-di-<i>tert</i>-butyl-1,2,3-trihydroxybenzene, 4,6-di-<i>tert</i>-butyl-3-nitro-1,2-dihydroxybenzene, and 4,6-di-<i>tert</i>-butyl-3-methoxymethyl-1,2-dihydroxybenzene. Structures and the magnetic behavior of the isolated compounds are analyzed by single crystal X-ray diffraction, spectral techniques, magnetic susceptibility measurements, and quantum chemical calculations. The effect of substituent nature on the magnetic properties of compounds <b>1</b>-<b>3 </b>is determined.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1087 - 1098"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196320","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":"A New Polymorph of Lead Metagermanate Pb12[Ge12O36]-II","authors":"S. M. Aksenov,&nbsp;V. E. Kireev,&nbsp;D. O. Charkin,&nbsp;A. A. Kompanchenko,&nbsp;M. Yu. Arsentiev,&nbsp;A. O. Bakulin,&nbsp;A. M. Banaru,&nbsp;T. A. Eremina,&nbsp;R. K. Rastsvetaeva","doi":"10.1134/S0022476626050148","DOIUrl":"10.1134/S0022476626050148","url":null,"abstract":"<p>Crystals of new polymorph Pb₁₂[Ge₁₂O₃₆]-II are obtained by the flux method at <i>T</i> = 550 °C in a system containing KI, PbO, PbI₂, and GeO₂ in equimolar amounts. The crystal structure is characterized by unit cell parameters <i>a</i> = 22.9394(3) Å, <i>b</i> = 14.4672(2) Å, <i>c</i> = 13.2344(2) Å, β = 119.4335(15)°, <i>V</i> = 3825.18(11) Å³ (space group <i>C</i>2/<i>c</i>; <i>Z</i> = 4) and is topologically similar to the crystal structure of Pb₁₂[Ge₁₂O₃₆]-I (space group <i>P</i>2/<i>c</i>; <i>Z</i> = 1) studied previously by neutron diffraction and to that of synthetic alamosite Pb₁₂[Si₁₂O₃₆] (space group <i>P</i>2/<i>c</i>; <i>Z</i> = 1). These crystal structures are based on parallel long-periodic tetrahedral chains [<i>T</i>₁₂O₃₆]^24– (<i>T</i> = Si⁴⁺, Ge⁴⁺). The adjacent chains are linked by Pb²⁺ cations having a steroactive 6<i>s</i>² lone pair, which explains the specific wavy bend of tetrahedral chains. The distinguishing feature of the crystal structure of new polymorph Pb₁₂[Ge₁₂O₃₆]-II is the difference in orientations of the [GeO₄] tetrahedra in the adjacent [Ge₁₂O₃₆] chains, which four times increases the unit cell volume as compared to the initial one in the Pb₁₂[Ge₁₂O₃₆]-I structure. The analysis of the crystal structure of Pb₁₂[Ge₁₂O₃₆]-II reveals its high degree of pseudosymmetry Δ_max = 1.1112. The Raman spectrum of the new compound is similar to that of synthetic alamosite. By the calculated <i>E</i>^hull value it is possible to conclude that the decomposition product of Pb₁₂[Ge₁₂O₃₆]-II is its rhombohedral polymorph Pb₆[Ge₆O₁₈] (space group <span>(Rbar{3})</span>) considered as a stable compound. With regard to a high structural complexity, the new polymorph can be assumed to be either a low-temperature or metastable modification of lead metagermanate.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1109 - 1123"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196358","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 Optoelectronic Properties of 2,7-bis(benzo[b]thiophen-2-yl)-4,5-Diazafluoren-9-One","authors":"A. A. Sonina,&nbsp;D. S. Cheshkina,&nbsp;C. S. Becker,&nbsp;I. P. Koskin,&nbsp;M. S. Kazantsev","doi":"10.1134/S0022476626050203","DOIUrl":"10.1134/S0022476626050203","url":null,"abstract":"<p>2,7-Bis(benzo[<i>b</i>]thiophen-2-yl)-4,5-diazafluoren-9-one (BT-DAFO) is synthesized and crystallized and its optoelectronic properties are studied. The compound has the layered crystal packing formed by π-stacking interactions with a shift along the long molecular axis. The physicochemical and optoelectronic properties of BT-DAFO are investigate. It has photoluminescence quantum yields of 29% and 9% in the tetrahydrofuran solution and single crystals respectively. The crystal structure is found to have a high anisotropy of the charge transport. A series of top-gate organic field-effect transistors is manufactured based on BT-DAFO single crystals, however, the charge transport was not detected. With regard to the favorable crystal structure, diazafluorenone derivatives are promising materials for organic electronics, however, further functionalization is needed to improve the solubility and modify the carbonyl group.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1186 - 1194"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196322","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 Study of Complexation Properties of a New Phenanthrenequinone Monohydrazone Derivative Containing an α-Pyridyl Fragment with Iron Triad Cations in Solutions and in the Solid Phase","authors":"N. A. Polyanskaya,&nbsp;S. S. Bozhenkova,&nbsp;D. M. Akhtyamova,&nbsp;A. N. Utenyshev,&nbsp;V. N. Khrustalev,&nbsp;O. V. Kovalchukova","doi":"10.1134/S0022476626050173","DOIUrl":"10.1134/S0022476626050173","url":null,"abstract":"<p>A new heterocyclic hydrazocompound - 10-(2-(5-bromopyridine-2-yl)hydrazinelidene)phenanthrene-9(10<i>H</i>)-one (HL) - is prepared by the interaction of 5-bromo-2-hydrazinopyridine and 9,10-phenanthrenequinone. According to physicochemical data and quantum chemical simulations, the HL molecule in the crystal and in solutions exists in the form of a quinohydrazone tautomer stabilized by the N25H⋯O23 intramolecular H-bond. The “mobile” H atom is localized at the N25 atom of the azo group. The acidity constant of HL (pK_a = 12.30±0.12) and formation and composition constants of Fe²⁺, Co²⁺, Ni²⁺ complexes with HL in solutions are determined. ML₂ complexes (M = Fe²⁺, Co²⁺, Ni²⁺) are isolated in the crystal state. The mode the L ligand is coordinated by metal atoms is hypothesized. The crystal structure of the [FeL₂] iron complex is determined by XRD. It is established that the HL molecule is attached to the iron atom in the form of an anion and performs the structural function of an O,N,N-tridentate chelate ligand. The configuration of the iron atom is a distorted octahedron.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 5","pages":"1148 - 1156"},"PeriodicalIF":1.4,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148196360","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}