Journal of Structural Chemistry最新文献

{"title":"Influence of Superstoichiometric Doping on the Crystal Structure and Electrophysical Characteristics of 0.7BiFeO3–0.3BaTiO3 Solid Solutions","authors":"A. A. Zabolotnyi,&nbsp;O. Yu. Grapenko,&nbsp;V. A. Burumov,&nbsp;K. M. Zhidel,&nbsp;A. V. Nazarenko,&nbsp;N. A. Boldyrev","doi":"10.1134/S0022476626030200","DOIUrl":"10.1134/S0022476626030200","url":null,"abstract":"<p>The influence of superstoichiometric additives (1-2 wt.% of MnO₂ and Li₂CO₃) on the properties of 0.7BiFeO₃–0.3BaTiO₃ (BFBT) ceramics is studied. It is shown that both additives cause a rhombohedral-to-pseudocubic structural phase transition; the stabilization is achieved at 2% MnO₂ and already at 1% Li₂CO₃. The Mn-containing samples demonstrate smaller grain sizes (down to ~3 µm) and higher densities, whereas Li-doped samples exhibit larger grain sizes (up to 7-9 µm) and the presence of liquid-phase layers. All the modified materials exhibit a relaxor-type phase transition. The maximum diffuseness parameter (γ = 1.97) is demonstrated by the sample containing 2% MnO₂. The piezoelectric modulus increases up to <i>d</i>₃₃ ≈ 130 pC/N and decreases down to 20-40 pC/N upon MnO₂ and Li₂CO₃ doping, respectively. The most promising material is the BFBT + 2% MnO₂ composition characterized by a stable pseudocubic structure, low conductivity, and high piezoresponse.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"683 - 692"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636865","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":"Magnetic Properties of (NH4)2[ReCl6], [Pd(NH3)4][ReCl6], and [Pt(NH3)4][ReCl6] Compounds and the X-Ray Photoelectron Analysis of Their Electronic Structures","authors":"I. P. Asanov,&nbsp;A. D. Fedorenko,&nbsp;S. N. Berdyugin,&nbsp;V. A. Gaas,&nbsp;A. S. Bogomyakov","doi":"10.1134/S0022476626030157","DOIUrl":"10.1134/S0022476626030157","url":null,"abstract":"<p>The magnetic properties of (NH₄)₂[ReCl₆], [Pd(NH₃)₄][ReCl₆], and [Pt(NH₃)₄][ReCl₆] complexes are studied in the temperature range of 2-300 K. The presence of weakly interacting rhenium(IV) ions is revealed with an antiferromagnetic transition at low temperatures in the range of 11-13 K. Theoretical broken-symmetry DFT computations show a weak antiferromagnetic interaction between [ReCl₆]^2–. To determine zero-field splitting parameters and magnetic properties the CASSCF/NEVPT2 computations are performed with the experimental [ReCl₆]^2– geometries of the studied complexes.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"632 - 643"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636868","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, Structure, Photochromic and Electrochemical Behavior of a New Material Based on a Binuclear 1:1 Mo-citrate complex and the 3,3′-Diaminodipropylammonium Cations","authors":"M. B. Diop,&nbsp;S. F. Pouye,&nbsp;A. Diouf,&nbsp;L. Yaffa,&nbsp;C. A. Kh. Diop,&nbsp;M. Sidibe,&nbsp;M. Angelova","doi":"10.1134/S0022476626030042","DOIUrl":"10.1134/S0022476626030042","url":null,"abstract":"<p>The integration of organic species with inorganic units leads to the formation of hybrid materials that harness the complementary properties of both components. These organo-inorganic systems are of significant interest due to their potential for synergistic behavior. A key objective in materials chemistry is to develop straightforward and efficient synthetic strategies that combine the rigidity and stability of inorganic frameworks with the versatility and tunability of organic moieties. In this work, we report simple one-pot synthesis of a binuclear molybdenum(VI) citrate complex (C₆H₂₀N₃)₂[(MoO₂)₂O(C₆H₁₄O₇)₂]·4H₂O, providing a streamlined route to organo-inorganic hybrid materials with potential applications in materials science. Structural characterization is performed using single crystal X-ray diffraction alongside infrared and UV-Visible spectroscopy. The compound crystallizes in the triclinic system, space group <span>(Pbar{1})</span>, with the following unit cell parameters: <i>a</i> = 8.8654(2) Å, <i>b</i> = 19.9354(5) Å, <i>c</i> = 21.4879(5) Å, and angles α = 83.144(1)°; β = 82.590(1)°; γ = 83.423(1)°; <i>Z</i> = 2. Its structure is based on a binuclear 1:1 Mo-citrate complex anion [(MoO₂)₂O(C₆H₁₄O₇)₂]^6–, stabilized by two organic cations (C₆H₂₀N₃)³⁺, and accompanied by four lattice water molecules. The three-dimensional arrangement is characterized by layered assemblies oriented parallel to [103], stabilized through extensive hydrogen bonding. These layers alternate between binuclear anion, organic cation, and water molecules, forming a robust supramolecular network. Notably, this material exhibits photochromic behavior, indicating its potential for use in responsive optical systems. SEM-EDX analysis provides insight into the surface morphology and confirmes the elemental composition of the compound. Furthermore, the electrochemical characterization reveales pronounced redox activity, highlighting the compound’s potential for applications in redox-responsive systems or smart materials.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"506 - 519"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636886","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":"Deprotonation of 2,6-((4-R1-C6H4)2CH)2-4-Me-C6H2 (R1 = H, CH3) by Lithium and Organoaluminum Compounds","authors":"O. A. Kushnerova,&nbsp;V. A. Dodonov","doi":"10.1134/S0022476626030066","DOIUrl":"10.1134/S0022476626030066","url":null,"abstract":"<p>The interaction of anilines ^R1,MeArNH₂ (^R1,MeAr = 2,6-((4-R1-C₆H₄)₂CH)₂-4-Me-C₆H₂, R1 = H, Me) with 2 equivalents of <i>n</i>BuLi results in the formation of red crystals of <i>N</i>,<i>C</i>-dideprotonated complexes <b>3</b> and <b>4</b> through forming colorless monodeprotonation products [^R1,MeArN(H)Li] (<b>1</b>, <b>2</b>). Treatment of anilines with one (AlMe₃)₂ equivalent at room temperature yields adducts [^R1,MeArNH₂AlMe₃] (<b>5</b>, <b>6)</b>, and at 60 °C complex [^Me,MeArN(H)AlMe₂] (<b>7</b>) is obtained, which is additionally confirmed by the thermogravimetric analysis of compound <b>6</b>. The compositions and structures of the synthesized compounds are determined by IR and NMR spectroscopic techniques, the elemental and single crystal X-ray diffraction analyses (CCDC Nos. 2491614 <b>3</b>, 2491615 <b>5</b>).</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"532 - 544"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636937","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":"The Effect of Multi-Walled Carbon Nanotube Additives on the Aging Process of Cement Stone","authors":"S. I. Moseenkov,&nbsp;A. V. Zavorin,&nbsp;V. L. Kuznetsov","doi":"10.1134/S0022476626030145","DOIUrl":"10.1134/S0022476626030145","url":null,"abstract":"<p>The effect of additives of multi-walled carbon nanotubes (MWCNTs) with an average diameter of 9 nm and the aspect ratio of 38 on the structure, phase composition, and the ultimate flexural and compressive strength of cement stone is studied depending on the aging time for 3-28 days. The structure of MWCNTs used are characterized by transmission electron microscopy, and the cement stone structure was analyzed by scanning electron microscopy and powder X-ray diffraction. MWCNT additives to cement stone are found to affect its strength gain process. The nanotubes act as the crystallization centers of calcium silicate hydrates at the initial time after the preparation of cement stone samples (up to 14 days). It is shown that the occurrence of these crystals in the cement stone structure increases the ultimate flexural and compressive strength.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"620 - 631"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636867","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":"Growth of Bulk β-BBO Crystals in the BaB2O4–NaBaBO3–Bi2O3 System","authors":"E. A. Simonova,&nbsp;D. M. Khramtsova,&nbsp;A. A. Goreyavcheva,&nbsp;E. N. Nigmatulina,&nbsp;D. M. Ezhov,&nbsp;A. E. Kokh","doi":"10.1134/S0022476626030133","DOIUrl":"10.1134/S0022476626030133","url":null,"abstract":"<p>The initial crystallization region of the low-temperature non-centrosymmetric modification of barium borate β-ΒaΒ₂O₄ (β-BBO) in the ΒaΒ₂O₄–NaBaBO₃–Bi₂O₃ system is determined by powder X-ray diffraction, visual polythermal analysis, and solid phase synthesis. Bulk BBO sing crystals are grown by solution-melt crystallization. The obtained results demonstrate the promising application of compositions of this system as solvents for the BBO crystal growth.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"609 - 619"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636872","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, Structure, and Luminescent Properties of Lanthanide Complexes with 1,8-Naphthalenediboronic Acid Anhydride","authors":"T. V. Balashova,&nbsp;S. K. Polyakova,&nbsp;V. A. Ilichev,&nbsp;T. S. Sukhikh,&nbsp;I. D. Grishin,&nbsp;M. N. Bochkarev","doi":"10.1134/S0022476626030182","DOIUrl":"10.1134/S0022476626030182","url":null,"abstract":"<p>Complexes of trivalent lanthanides La (<b>1</b>), Sm (<b>2</b>), Er (<b>3</b>), Yb (<b>4</b>) are prepared by the reaction of Cp₃Ln with 1,8-naphthalenediboronic acid anhydride. The structures and photoluminescent properties of obtained compounds are described. The tetranuclear structure of the [Sm₄Cp₂L₂(μ-O)₂(THF)₄] complex is determined by XRD (L is the product of self-condensation of three 1,8-naphthalenediboronic anhydride molecules). According to the elemental analysis, IR spectroscopy, and time-of-flight MALDI mass spectrometry data, all the prepared compounds have a similar composition. At room temperature, all of these complexes exhibit ligand-centered photoluminescence (PL). The PL spectra of Sm, Er, and Yb complexes show narrow bands of metal-centered emission of the corresponding ions in visible and near-IR ranges. The lanthanum complex exhibits phosphorescence at 77 K with an excited state lifetime of 6.2 ms.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"662 - 672"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636864","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":"Control of Crystal Size and Oxidation Susceptibility in Synthetic Pyrrhotite (Fe1–xS) and Molybdenite (MoS2) During Ball Milling","authors":"A. O. Klimov,&nbsp;K. A. Kokh","doi":"10.1134/S0022476626030212","DOIUrl":"10.1134/S0022476626030212","url":null,"abstract":"<p>This study evaluates the effects of ball milling parameters–duration (2-60 min), rotation speed (200-400 rpm), and use of acetone as a liquid medium - on the structural integrity of synthetic pyrrhotine (Fe_0.9S) and molybdenite (MoS₂). Wet milling in acetone is identified as the optimal practical approach: it prevents oxidation of pyrrhotine during post-milling annealing and eliminates macro-inhomogeneities. Molybdenite, inherently stable under mechanical treatment, shows no signs of oxidation and is readily processed in acetone due to its softness and perfect basal cleavage. These findings enable the production of homogeneous, phase-pure sulfide reference materials for LA-ICP-MS.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"693 - 699"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636871","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":"Vibrational Spectrum and Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in Solution: Experiment and Computations","authors":"G. M. Kuramshina,&nbsp;A. A. Larin,&nbsp;L. L. Fershtat,&nbsp;A. V. Stepanova,&nbsp;N. V. Lobanov,&nbsp;I. F. Shishkov","doi":"10.1134/S0022476626030078","DOIUrl":"10.1134/S0022476626030078","url":null,"abstract":"<p>The IR absorption spectrum of 3-cyano-4-amino-1,2,5-oxadiazole-2-oxide (3-cyano-4-aminofuroxan, CAFO) is studied. Quantum chemical calculations of the CAFO molecule and a number of its clusters are performed at the B3LYP/cc-pVTZ level of theory. The spectra are interpreted using joint analysis of experimental spectra and calculation results while taking into account intermolecular interactions and the formation of CAFO associates involving intermolecular H-bonds.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"545 - 555"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636888","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 Structure of Cu(II) and Zn(II) Coordination Compounds with Tetrafluorophenyl-Substituted Pyrazole Ligands","authors":"E. N. Zorina-Tikhonova,&nbsp;A. E. Vladimirova,&nbsp;A. M. Vampilova,&nbsp;V. A. Novikova,&nbsp;K. R. Zhirnova,&nbsp;A. K. Matiukhina,&nbsp;A. I. Ivantsov,&nbsp;I. V. Skabitsky,&nbsp;S. S. Shapovalov,&nbsp;I. L. Eremenko","doi":"10.1134/S0022476626030170","DOIUrl":"10.1134/S0022476626030170","url":null,"abstract":"<p>Mononuclear coordination compounds [Cu(L¹)₂(H₂O)] (<b>1</b>) and [Zn(L²)₂]·1.41H₂O (<b>2</b>) are synthesized by reacting copper(II) or zinc(II) salts with 5-methyl-1-(2,3,5,6-tetrafluorophenyl)-1<i>H</i>-pyrazole-3-carbohydrazide (<b>L</b>). During the synthesis of complex <b>1</b>, hydrolysis occurs of the C(O)–NH hydrazide bond in initial <b>L</b> with the formation of 5-methyl-1-(2,3,5,6-tetrafluorophenyl)-1<i>H</i>-pyrazole-3-carboxylic acid (<b>HL</b>^<b>1</b>), with its anions (<b>L</b>^<b>1</b>)^<b>–</b> being a part of the complex. The formation of <b>2</b> is accompanied by acylation of <b>L</b>, therefore, <i>N</i>′-acetyl-5-methyl-1-(2,3,5,6-tetrafluorophenyl)-1<i>H</i>-pyrazole-3-carbohydrazide is present in the deprotonated form (<b>L</b>^<b>2</b>)^<b>–</b> as ligands in the structure of the complex. The structures of the synthesized compounds are established by the single crystal X-ray diffraction analysis.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"67 3","pages":"654 - 661"},"PeriodicalIF":1.4,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147636869","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}