Journal of Structural Chemistry最新文献

{"title":"Structural Parameters of the Solvate Environment of Metal Ions in Dimethylsulfoxide","authors":"P. R. Smirnov","doi":"10.1134/S0022476624090038","DOIUrl":"10.1134/S0022476624090038","url":null,"abstract":"<p>Based on the literature analysis, we report the quantitative characteristics of the structure of the nearest environment of metal ions in dimethylsulfoxide, such as coordination numbers, interparticle distances, and ion association types.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1707 - 1719"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409467","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":"Structural Diversity of Octa- and Hexadecafluorinated Tin(II) and Tin(IV) Phthalocyanines","authors":"D. D. Klyamer,&nbsp;A. S. Sukhikh,&nbsp;D. V. Bonegardt,&nbsp;I. P. Asanov,&nbsp;T. V. Basova","doi":"10.1134/S002247662409004X","DOIUrl":"10.1134/S002247662409004X","url":null,"abstract":"<p>In this work crystal structures of octa- and hexadecafluoro-substituted tin(II) and tin(IV) phthalocyanines are shown. Complexes were obtained by fusing of fluorinated phthalonitriles with SnCl₂ (Method 1) and refluxing the initial reagents in 1-chloronaphthalene (Method 2). In the case of octafluorosubstituted tin complexes it has been shown that during synthesis by the Method 1, Sn(II)PcF₈ complexes are formed. At the same time, during the synthesis by the Method 2, Sn(IV)Cl₂PcF₈ complexes are obtained. It was demonstrated that not only the synthesis method but also the number of fluorine substituents affects the composition and structure of the obtained complexes. Unlike octasubstituted derivatives, only tin(IV) complexes are formed during the synthesis of hexadecafluorosubstituted phthalocyanines using both methods. Thus, when fusing tetrafluorophthalonitrile with SnCl₂, halogen atoms are exchanged and a mixture of monomeric SnF₂(PcF₁₅Cl) and dimeric Sn₂F₃(PcF₁₅Cl)₂ complexes is formed. The synthesis in solution leads to the formation of SnCl₂PcF₁₆, which crystallizes together with 1-chloronapthalene solvate molecules. The effect of heating and vacuum sublimation on the transformation of Sn(IV) phthalocyanines is also studied.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1720 - 1735"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409468","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":"Comparative Study of Structural Properties of Bulk and Aluminum Oxide Supported Ce1–xNixOy Oxides","authors":"E. V. Matus,&nbsp;E. N. Kovalenko,&nbsp;A. V. Kapishnikov,&nbsp;A. A. Leonova,&nbsp;A. P. Nikitin,&nbsp;O. A. Stonkus,&nbsp;V. A. Ushakov,&nbsp;S. A. Yashnik,&nbsp;O. B. Sukhova,&nbsp;M. A. Kerzhentsev","doi":"10.1134/S0022476624090026","DOIUrl":"10.1134/S0022476624090026","url":null,"abstract":"<p>A comparative analysis of the properties of bulk and aluminum oxide supported Ce_1–<i>x</i>Ni_<i>x</i>O_<i>y</i> oxides (<i>x</i> = 0.2-0.8; <i>y</i> = 1.2-1.8) exhibiting catalytic activity in reforming reactions is performed using a complex of physical and chemical methods (thermal analysis, low-temperature nitrogen adsorption, powder XRD, Raman spectroscopy, electron microscopy, hydrogen temperature-programmed reduction). It is shown that the obtained samples are mesoporous materials with a specific surface area of 100±10 m²/g, containing substitutional solid solutions with fluorite cubic structure in their composition. In contrast to bulk Ce_1–<i>x</i>Ni_<i>x</i>O_<i>y</i> complex oxide samples, the Ce_1–<i>x</i>Ni_<i>x</i>O_<i>y</i>/Al₂O₃ material exhibits resistance to sintering during high temperature treatments in the course of activation and the subsequent reaction. At the same time, the formation temperature of metal Ni particles increases (540 °C vs. 350 °C) and the dispersion of the Ni⁰ phase after the reaction is preserved (6.5 nm vs. 50 nm). A relationship between characteristics of these materials and their functional properties is revealed.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1692 - 1706"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409460","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":"Phase Relations Between Na3Nd(BO3)2, Na3Nd2(BO3)3, NdBO3 and Their Luminescence Properties","authors":"A. B. Kuznetsov,&nbsp;A. Y. Jamous,&nbsp;V. A. Svetlichnyi,&nbsp;K. A. Kokh","doi":"10.1134/S0022476624090051","DOIUrl":"10.1134/S0022476624090051","url":null,"abstract":"<p>The Na₃Nd(BO₃)₂-NdBO₃ phase diagram was investigated by the solid-state synthesis and DSC methods. Na₃Nd(BO₃)₂, Na₃Nd₂(BO₃)₃ and NdBO₃ were grown by spontaneous crystallization from the Na₂O-B₂O₃-NaF flux. Typical Nd³⁺ luminescence of ⁴<i>F</i>_3/2 → ⁴<i>I</i>_9/2 and ⁴<i>F</i>_3/2 → ⁴<i>I</i>_11/2 electron transitions at 875 nm and 1054 nm were registered. Maximum integral intensity of the luminescence was observed for Na₃Nd₂(BO₃)₃ crystals, more than twice that of NdBO₃, Na₃Nd(BO₃)₂.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1736 - 1747"},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409447","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":"Luminescent Binuclear Eu(III) and Tb(III) Complexes Based on 3,6-bis(Diphenylphosphinyl)Pyridazine","authors":"Yu. A. Bryleva,&nbsp;L. A. Glinskaya,&nbsp;D. G. Samsonenko,&nbsp;M. I. Rakhmanova,&nbsp;A. V. Artem´ev","doi":"10.1134/S0022476624080122","DOIUrl":"10.1134/S0022476624080122","url":null,"abstract":"<p>Isostructural binuclear complexes [Ln₂L₂(hfac)₆] (Ln = Eu, Tb; hfac^– = hexafluoroacetylacetonate ion) are synthesized by the interaction of [Ln(hfac)₃(H₂O)₂] with 3,6-bis(diphenylphosphinyl)pyridazine (L). According to the single-crystal XRD data, two Ln(hfac)₃ moieties in the complexes are connected by two O,O´-bidentate-bridging ligands L, and the coordination polyhedron Ln@O₈ has the geometry of a triangular dodecahedron. The Eu³⁺ and Tb³⁺ complexes exhibit characteristic lanthanide-centered photoluminescence in the solid state at 297 K with luminescence quantum yields of 31% and 2% and excited state lifetimes of 707 and 30 μs, respectively, thus indicating that luminescence sensitization by the ligand environment is more effective for Eu³⁺ than for Tb³⁺.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1612 - 1623"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222809","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 4-[(anthracene-9′-ylmethylene)amino]-5-R-2,4-Dihydro-3H-1,2,4-Triazole-3-Thiones","authors":"A. A. Kolodina,&nbsp;O. P. Demidov,&nbsp;L. D. Popov,&nbsp;I. V. Dubonosova,&nbsp;E. S. Khodykina,&nbsp;A. V. Skorova,&nbsp;S. B. Zaichenko,&nbsp;I. G. Borodkina,&nbsp;A. D. Dubonosov,&nbsp;A. V. Metelitsa,&nbsp;V. G. Vlasenko","doi":"10.1134/S0022476624080146","DOIUrl":"10.1134/S0022476624080146","url":null,"abstract":"<p>By the condensation of 4-amino-5-<i>R</i>-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thiones with anthracene-9- carbaldehyde, respective 4-[(anthracene-9′-ylmethylene)amine)]-5-<i>R</i>-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thiones are prepared and structurally characterized by NMR, UV, IR spectroscopies, high-resolution mass spectrometry, and single crystal XRD. The effect of a substituent at position 5 in triazole moieties of azomethines obtained on their head-to-head or head-to-tail crystal packings is determined.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1631 - 1640"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227607","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":"Erratum to: Structure and Shape of Hematite Particles Obtained by Oxidative Thermolysis of Iron Oxalate Dihydrate: Anisotropic Broadening of X-Ray Diffraction Peaks","authors":"S. V. Cherepanova,&nbsp;N. A. Sinitsa,&nbsp;D. A. Yatsenko,&nbsp;E. Yu. Gerasimov,&nbsp;A. A. Sidel’nikov,&nbsp;A. A. Matvienko","doi":"10.1134/S0022476624080183","DOIUrl":"10.1134/S0022476624080183","url":null,"abstract":"","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1677 - 1677"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409940","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 Structural Features of Tunable Emitting Single-Phased Eu3+/Tb3+ Co-Doped LaAlO3 Nanophosphors","authors":"D. Dhaterwal,&nbsp;M. Matoria,&nbsp;A. Dalal,&nbsp;S. Kumar,&nbsp;S. Singh","doi":"10.1134/S0022476624080080","DOIUrl":"10.1134/S0022476624080080","url":null,"abstract":"&lt;p&gt;In the prevailing study, single-phased color-tunable La&lt;sub&gt;1–&lt;i&gt;x–y&lt;/i&gt;&lt;/sub&gt;Eu&lt;sub&gt;&lt;i&gt;x&lt;/i&gt;&lt;/sub&gt;Tb&lt;sub&gt;&lt;i&gt;y&lt;/i&gt;&lt;/sub&gt;AlO&lt;sub&gt;3&lt;/sub&gt; co-doped nanocrystalline phosphors have been synthesized via the most simplistic and low-cost urea-aided solution combustion synthetic route. This was done by adjusting the doping concentration of Eu&lt;sup&gt;3+&lt;/sup&gt; (&lt;i&gt;x&lt;/i&gt; = 0.01 mol, 0.03 mol, 0.05 mol, 0.07 mol) and Tb&lt;sup&gt;3+&lt;/sup&gt; (&lt;i&gt;y&lt;/i&gt; = 0.03 mol) ions in the LaAlO&lt;sub&gt;3&lt;/sub&gt; host lattice. The X-ray powder diffraction (XRD) and Rietveld refinement analysis confirmed the formation of single-phased La&lt;sub&gt;0.97–&lt;i&gt;x&lt;/i&gt;&lt;/sub&gt;AlO&lt;sub&gt;3&lt;/sub&gt;:&lt;i&gt;x&lt;/i&gt;Eu&lt;sup&gt;3+&lt;/sup&gt;/0.03Tb&lt;sup&gt;3+&lt;/sup&gt; (&lt;i&gt;x&lt;/i&gt; = 0.07), co-doped nanophosphor at 800 °C. The synthesized nanophosphors were crystallized in cubic crystal system having &lt;span&gt;(Pmoverline{3}m)&lt;/span&gt; space group with 221 space group number. The morphological studies, &lt;i&gt;i.e.&lt;/i&gt; field emission scanning electron microscopy (FE-SEM), and transmission electron microscope (TEM) images depicted the agglomerated clusters of distinct spherical shaped particles of La&lt;sub&gt;0.97–&lt;i&gt;x&lt;/i&gt;&lt;/sub&gt;AlO&lt;sub&gt;3&lt;/sub&gt;:&lt;i&gt;x&lt;/i&gt;Eu&lt;sup&gt;3+&lt;/sup&gt;/0.03Tb&lt;sup&gt;3+&lt;/sup&gt; in nano-regime. Energy dispersive X-ray analysis (EDAX) was employed to ascertain the real elemental mapping of the fabricated phosphors. Through diffuse reflectance (DR) spectroscopy measurements, the optical band gap value for La&lt;sub&gt;0.92&lt;/sub&gt;Eu&lt;sub&gt;0.05&lt;/sub&gt;Tb&lt;sub&gt;0.03&lt;/sub&gt;AlO&lt;sub&gt;3&lt;/sub&gt; nanocrystalline phosphor was determined to be 5.26 eV. The photoluminescent excitation (PLE) and photoluminescent emission (PL) spectra were studied in detail as a function of Eu&lt;sup&gt;3+&lt;/sup&gt; ion contents and La&lt;sub&gt;1–&lt;i&gt;x&lt;/i&gt;–0.03&lt;/sub&gt;AlO&lt;sub&gt;3&lt;/sub&gt;:&lt;i&gt;x&lt;/i&gt;Eu&lt;sup&gt;3+&lt;/sup&gt;/0.03Tb&lt;sup&gt;3+&lt;/sup&gt; (&lt;i&gt;x&lt;/i&gt; = 0.05 mol) co-doped sample exhibits strongest emission and over the 0.05 Eu&lt;sup&gt;3+&lt;/sup&gt; ions doping concentration, the emission intensity falls as a consequence of the quenching phenomenon. The concentration quenching in directed co-doped nanophosphors was attributed to the dipole-dipole interactions. With the exploitation of photoluminescent data, Commission International de I′Eclairage 1931 (CIE) color coordinates (&lt;i&gt;x&lt;/i&gt;,&lt;i&gt; y&lt;/i&gt;) of co-doped samples have been calculated from the emission spectra, which revealed the color could be tuned i.e., from orange to red region in La&lt;sub&gt;0.97–&lt;i&gt;x&lt;/i&gt;&lt;/sub&gt;AlO&lt;sub&gt;3&lt;/sub&gt;:&lt;i&gt;x&lt;/i&gt;Eu&lt;sup&gt;3+&lt;/sup&gt;/0.03Tb&lt;sup&gt;3+&lt;/sup&gt; samples with divergences in the Eu&lt;sup&gt;3+&lt;/sup&gt; and other significant photometric assets viz. correlated color temperature (CCT), color purity (CP) of the synthesized La&lt;sub&gt;1–&lt;i&gt;x–y&lt;/i&gt;&lt;/sub&gt;AlO&lt;sub&gt;3&lt;/sub&gt;:&lt;i&gt;x&lt;/i&gt;Eu&lt;sup&gt;3+&lt;/sup&gt;, &lt;i&gt;y&lt;/i&gt;Tb&lt;sup&gt;3+&lt;/sup&gt; co-doped nanocrystalline photoluminescent materials were also determined. The studies outcomes suggested that Eu&lt;sup&gt;3+&lt;/sup&gt;/Tb&lt;sup&gt;3+&lt;/sup&gt; co-doped LaAlO&lt;sub&gt;3&lt;/sub&gt; phosphors have great potential as color-tunable luminescent material in solid-state lighting and displa","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1550 - 1575"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222805","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":"Equilibrium Molecular Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in the Gas Phase","authors":"N. V. Lobanov,&nbsp;A. N. Rykov,&nbsp;A. V. Stepanova,&nbsp;A. A. Larin,&nbsp;L. L. Fershtat,&nbsp;I. F. Shishkov","doi":"10.1134/S0022476624080110","DOIUrl":"10.1134/S0022476624080110","url":null,"abstract":"<p>The molecular structure of 3-cyano-4-amino-1,2,5-oxadiazole-2-oxide (3-cyano-4-aminofuroxan, CAFO) in the gas phase is studied for the first time by gas-phase electron diffraction (GED) and quantum chemical calculations, and the equilibrium parameters of this molecule are determined. The data obtained are compared with those of related compounds analyzed by GED and single crystal X-ray diffraction. It is shown that the best agreement with the experiment is obtained at the B3LYP/aug-cc-pVTZ level of theory. The information on the molecular structure of free CAFO will be useful for the structural studies of compounds containing furoxan moieties.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1603 - 1611"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222808","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":"Film Ag/Au Heterostructures to Functionalize Implant Materials: Composition, Structure, Antibacterial Activity","authors":"S. I. Dorovskikh,&nbsp;E. S. Vikulova,&nbsp;T. Ya. Gusel’nikova,&nbsp;D. S. Sergeevichev,&nbsp;R. A. Shutilov,&nbsp;A. A. Zheravin,&nbsp;V. N. Ivanova,&nbsp;T. V. Basova,&nbsp;N. B. Morozova","doi":"10.1134/S0022476624080055","DOIUrl":"10.1134/S0022476624080055","url":null,"abstract":"<p>Film heterostructures of compositions Ag/Au/Ti and Ag/Au/CFR-PEEK are obtained by thermal evaporation with subsequent deposition of metallic gold sublayers and silver nanostructures on modern biomaterials (Ti-6Al-4V alloy, polyether ether ketone CFR-PEEK). Silver concentration is varied within 2.1-20.8 µg/cm² by changing the initial metal portion (1.2-5 mg) and the number of successive depositions (1–3). According to SEM data, Ag nanofilms with a thickness up to 10-15 nm are formed on the surface of gold sublayers. According to XPS results, gold is present in the metallic state on the surface of biomaterials whereas along with metal, the Ag₂O oxide phase is detected for silver. The dynamics of silver dissolution from the Ag/Au surface is analyzed by ICP-AES (2-48 h). It is found that regardless of the silver concentration, the samples demonstrate moderate dynamics of releasing metal ions; some amount of gold is detected together with silver in the solution. The absence of cytotoxicity of the synthesized film heterostructures <i>in vitro</i> (L-929 cells, viability &gt;95-98%) is shown. Heterostructures completely suppress the growth of colonies of Gram-negative (<i>P. aeruginosa) </i>and Gram-positive (<i>S. aureus)</i> bacteria after 6 h and 24 h action respectively.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 8","pages":"1521 - 1530"},"PeriodicalIF":1.2,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222799","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}