Pub Date : 2024-09-04DOI: 10.1134/s0022476624080146
A. A. Kolodina, O. P. Demidov, L. D. Popov, I. V. Dubonosova, E. S. Khodykina, A. V. Skorova, S. B. Zaichenko, I. G. Borodkina, A. D. Dubonosov, A. V. Metelitsa, V. G. Vlasenko
Abstract
By the condensation of 4-amino-5-R-2,4-dihydro-3H-1,2,4-triazole-3-thiones with anthracene-9- carbaldehyde, respective 4-[(anthracene-9′-ylmethylene)amine)]-5-R-2,4-dihydro-3H-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.
{"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, O. P. Demidov, L. D. Popov, I. V. Dubonosova, E. S. Khodykina, A. V. Skorova, S. B. Zaichenko, I. G. Borodkina, A. D. Dubonosov, A. V. Metelitsa, V. G. Vlasenko","doi":"10.1134/s0022476624080146","DOIUrl":"https://doi.org/10.1134/s0022476624080146","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><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":null,"pages":null},"PeriodicalIF":0.8,"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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080122
Yu. A. Bryleva, L. A. Glinskaya, D. G. Samsonenko, M. I. Rakhmanova, A. V. Artem´ev
Abstract
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+.
{"title":"Luminescent Binuclear Eu(III) and Tb(III) Complexes Based on 3,6-bis(Diphenylphosphinyl)Pyridazine","authors":"Yu. A. Bryleva, L. A. Glinskaya, D. G. Samsonenko, M. I. Rakhmanova, A. V. Artem´ev","doi":"10.1134/s0022476624080122","DOIUrl":"https://doi.org/10.1134/s0022476624080122","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Isostructural binuclear complexes [Ln<sub>2</sub>L<sub>2</sub>(hfac)<sub>6</sub>] (Ln = Eu, Tb; hfac<sup>–</sup> = hexafluoroacetylacetonate ion) are synthesized by the interaction of [Ln(hfac)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>] with 3,6-bis(diphenylphosphinyl)pyridazine (L). According to the single-crystal XRD data, two Ln(hfac)<sub>3</sub> moieties in the complexes are connected by two O,O´-bidentate-bridging ligands L, and the coordination polyhedron Ln@O<sub>8</sub> has the geometry of a triangular dodecahedron. The Eu<sup>3+</sup> and Tb<sup>3+</sup> 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 Eu<sup>3+</sup> than for Tb<sup>3+</sup>.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080080
D. Dhaterwal, M. Matoria, A. Dalal, S. Kumar, S. Singh
<h3 data-test="abstract-sub-heading">Abstract</h3><p>In the prevailing study, single-phased color-tunable La<sub>1–<i>x–y</i></sub>Eu<sub><i>x</i></sub>Tb<sub><i>y</i></sub>AlO<sub>3</sub> 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<sup>3+</sup> (<i>x</i> = 0.01 mol, 0.03 mol, 0.05 mol, 0.07 mol) and Tb<sup>3+</sup> (<i>y</i> = 0.03 mol) ions in the LaAlO<sub>3</sub> host lattice. The X-ray powder diffraction (XRD) and Rietveld refinement analysis confirmed the formation of single-phased La<sub>0.97–<i>x</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> (<i>x</i> = 0.07), co-doped nanophosphor at 800 °C. The synthesized nanophosphors were crystallized in cubic crystal system having <span>(Pmoverline{3}m)</span> space group with 221 space group number. The morphological studies, <i>i.e.</i> field emission scanning electron microscopy (FE-SEM), and transmission electron microscope (TEM) images depicted the agglomerated clusters of distinct spherical shaped particles of La<sub>0.97–<i>x</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> 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<sub>0.92</sub>Eu<sub>0.05</sub>Tb<sub>0.03</sub>AlO<sub>3</sub> 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<sup>3+</sup> ion contents and La<sub>1–<i>x</i>–0.03</sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> (<i>x</i> = 0.05 mol) co-doped sample exhibits strongest emission and over the 0.05 Eu<sup>3+</sup> 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 (<i>x</i>,<i> y</i>) 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<sub>0.97–<i>x</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> samples with divergences in the Eu<sup>3+</sup> and other significant photometric assets viz. correlated color temperature (CCT), color purity (CP) of the synthesized La<sub>1–<i>x–y</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>, <i>y</i>Tb<sup>3+</sup> co-doped nanocrystalline photoluminescent materials were also determined. The studies outcomes suggested that Eu<sup>3+</sup>/Tb<sup>3+</sup> co-doped LaAlO<sub>3</sub> phosphors have great potential as color-tunable luminesc
{"title":"Synthesis and Structural Features of Tunable Emitting Single-Phased Eu3+/Tb3+ Co-Doped LaAlO3 Nanophosphors","authors":"D. Dhaterwal, M. Matoria, A. Dalal, S. Kumar, S. Singh","doi":"10.1134/s0022476624080080","DOIUrl":"https://doi.org/10.1134/s0022476624080080","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>In the prevailing study, single-phased color-tunable La<sub>1–<i>x–y</i></sub>Eu<sub><i>x</i></sub>Tb<sub><i>y</i></sub>AlO<sub>3</sub> 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<sup>3+</sup> (<i>x</i> = 0.01 mol, 0.03 mol, 0.05 mol, 0.07 mol) and Tb<sup>3+</sup> (<i>y</i> = 0.03 mol) ions in the LaAlO<sub>3</sub> host lattice. The X-ray powder diffraction (XRD) and Rietveld refinement analysis confirmed the formation of single-phased La<sub>0.97–<i>x</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> (<i>x</i> = 0.07), co-doped nanophosphor at 800 °C. The synthesized nanophosphors were crystallized in cubic crystal system having <span>(Pmoverline{3}m)</span> space group with 221 space group number. The morphological studies, <i>i.e.</i> field emission scanning electron microscopy (FE-SEM), and transmission electron microscope (TEM) images depicted the agglomerated clusters of distinct spherical shaped particles of La<sub>0.97–<i>x</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> 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<sub>0.92</sub>Eu<sub>0.05</sub>Tb<sub>0.03</sub>AlO<sub>3</sub> 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<sup>3+</sup> ion contents and La<sub>1–<i>x</i>–0.03</sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> (<i>x</i> = 0.05 mol) co-doped sample exhibits strongest emission and over the 0.05 Eu<sup>3+</sup> 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 (<i>x</i>,<i> y</i>) 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<sub>0.97–<i>x</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>/0.03Tb<sup>3+</sup> samples with divergences in the Eu<sup>3+</sup> and other significant photometric assets viz. correlated color temperature (CCT), color purity (CP) of the synthesized La<sub>1–<i>x–y</i></sub>AlO<sub>3</sub>:<i>x</i>Eu<sup>3+</sup>, <i>y</i>Tb<sup>3+</sup> co-doped nanocrystalline photoluminescent materials were also determined. The studies outcomes suggested that Eu<sup>3+</sup>/Tb<sup>3+</sup> co-doped LaAlO<sub>3</sub> phosphors have great potential as color-tunable luminesc","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080110
N. V. Lobanov, A. N. Rykov, A. V. Stepanova, A. A. Larin, L. L. Fershtat, I. F. Shishkov
Abstract
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.
摘要 通过气相电子衍射（GED）和量子化学计算，首次研究了3-氰基-4-氨基-1,2,5-恶二唑-2-氧化物（3-氰基-4-氨基呋喃，CAFO）在气相中的分子结构，并确定了该分子的平衡参数。获得的数据与通过 GED 和单晶 X 射线衍射分析的相关化合物的数据进行了比较。结果表明，B3LYP/aug-cc-pVTZ 理论水平与实验的一致性最好。有关游离 CAFO 分子结构的信息将有助于含呋喃类化合物的结构研究。
{"title":"Equilibrium Molecular Structure of 3-Cyano-4-Amino-1,2,5-Oxadiazole-2-Oxide in the Gas Phase","authors":"N. V. Lobanov, A. N. Rykov, A. V. Stepanova, A. A. Larin, L. L. Fershtat, I. F. Shishkov","doi":"10.1134/s0022476624080110","DOIUrl":"https://doi.org/10.1134/s0022476624080110","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><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":null,"pages":null},"PeriodicalIF":0.8,"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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080055
S. I. Dorovskikh, E. S. Vikulova, T. Ya. Gusel’nikova, D. S. Sergeevichev, R. A. Shutilov, A. A. Zheravin, V. N. Ivanova, T. V. Basova, N. B. Morozova
Abstract
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 in vitro (L-929 cells, viability >95-98%) is shown. Heterostructures completely suppress the growth of colonies of Gram-negative (P. aeruginosa) and Gram-positive (S. aureus) bacteria after 6 h and 24 h action respectively.
{"title":"Film Ag/Au Heterostructures to Functionalize Implant Materials: Composition, Structure, Antibacterial Activity","authors":"S. I. Dorovskikh, E. S. Vikulova, T. Ya. Gusel’nikova, D. S. Sergeevichev, R. A. Shutilov, A. A. Zheravin, V. N. Ivanova, T. V. Basova, N. B. Morozova","doi":"10.1134/s0022476624080055","DOIUrl":"https://doi.org/10.1134/s0022476624080055","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><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/cm<sup>2</sup> 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 Ag<sub>2</sub>O 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 >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":null,"pages":null},"PeriodicalIF":0.8,"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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080158
G. S. Zabrodina, R. V. Rumyantsev, M. A. Katkova, S. Y. Ketkov
Abstract
The addition of tartrate, oxalate and citrate anions during the one-pot synthesis of 12-MC-4 metallacrown based on β-alaninehydroximate ligands leads, respectively, to dimeric complex Cu10(β-alaha)8 (tartrate)2·10H2O (1) and two one-dimensional coordination polymers, Cu5(β-alaha)4Cu(oxalate)2·8H2O (2) and Cu10(β-alaha)8Cu(citrate)2·19H2O (3). According to X-ray diffraction data for 2 and 3, in the presence of oxalate and citrate anions, infinite chains containing alternating molecules of cationic copper (II) 12 –MC-4 metallacrown and polycarboxylate cuprate anion are formed in crystals. The distance between the metallacrown molecules in the crystal depends significantly on the choice of the initial polycarboxylate anion. In contrast to the oxalate and citrate anions, the dibasic tartrate guest anion does not lead to the formation of endless one-dimensional chains in the crystal. In this case, dimeric complex 1 is formed, for which short Cu–O contacts occur between neighboring 12-MC-4 metallamacrocycles.
{"title":"Features of the Crystal Structure of Polynuclear Metallamacrocyclic Copper (II) Complexes Containing Polycarboxylate Anions","authors":"G. S. Zabrodina, R. V. Rumyantsev, M. A. Katkova, S. Y. Ketkov","doi":"10.1134/s0022476624080158","DOIUrl":"https://doi.org/10.1134/s0022476624080158","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The addition of tartrate, oxalate and citrate anions during the one-pot synthesis of 12-MC-4 metallacrown based on β-alaninehydroximate ligands leads, respectively, to dimeric complex Cu<sub>10</sub>(β-alaha)<sub>8</sub> (tartrate)<sub>2</sub>·10H<sub>2</sub>O (<b>1</b>) and two one-dimensional coordination polymers, Cu<sub>5</sub>(β-alaha)<sub>4</sub>Cu(oxalate)<sub>2</sub>·8H<sub>2</sub>O (<b>2)</b> and Cu<sub>10</sub>(β-alaha)<sub>8</sub>Cu(citrate)<sub>2</sub>·19H<sub>2</sub>O (<b>3</b>). According to X-ray diffraction data for <b>2</b> and <b>3</b>, in the presence of oxalate and citrate anions, infinite chains containing alternating molecules of cationic copper (II) 12 –MC-4 metallacrown and polycarboxylate cuprate anion are formed in crystals. The distance between the metallacrown molecules in the crystal depends significantly on the choice of the initial polycarboxylate anion. In contrast to the oxalate and citrate anions, the dibasic tartrate guest anion does not lead to the formation of endless one-dimensional chains in the crystal. In this case, dimeric complex <b>1</b> is formed, for which short Cu–O contacts occur between neighboring 12-MC-4 metallamacrocycles.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222811","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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080043
A. S. Pronin, T. S. Sukhikh, Y. V. Mironov
Abstract
The (Bu4N)2[{Mo6I8}(CN)5(OEt)]·2H2O and (Bu4N)2[{W6I8}(CN)4(OEt)2]·H2O·EtOH cluster complexes are prepared by the reaction of (Bu4N)2[{M6I8}I6] (M = Mo, W) with NaCN in ethanol and subsequent recrystallization from an aqueous ethanol solution. The structure of both compounds is determined by XRD. The external ligand environment of the anions contains CN– and OEt– ligands. The behavior of the complexes in an aqueous solution is studied by electron spectroscopy.
{"title":"New Heteroligand Octahedral Cluster Complexes of Molybdenum and Tungsten","authors":"A. S. Pronin, T. S. Sukhikh, Y. V. Mironov","doi":"10.1134/s0022476624080043","DOIUrl":"https://doi.org/10.1134/s0022476624080043","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The (Bu<sub>4</sub>N)<sub>2</sub>[{Mo<sub>6</sub>I<sub>8</sub>}(CN)<sub>5</sub>(OEt)]·2H<sub>2</sub>O and (Bu<sub>4</sub>N)<sub>2</sub>[{W<sub>6</sub>I<sub>8</sub>}(CN)<sub>4</sub>(OEt)<sub>2</sub>]·H<sub>2</sub>O·EtOH cluster complexes are prepared by the reaction of (Bu<sub>4</sub>N)<sub>2</sub>[{<i>M</i><sub>6</sub>I<sub>8</sub>}I<sub>6</sub>] (<i>M</i> = Mo, W) with NaCN in ethanol and subsequent recrystallization from an aqueous ethanol solution. The structure of both compounds is determined by XRD. The external ligand environment of the anions contains CN<sup>–</sup> and OEt<sup>–</sup> ligands. The behavior of the complexes in an aqueous solution is studied by electron spectroscopy.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222802","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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080109
M. A. Builova, S. V. Erohin, P. B. Sorokin
Abstract
The machine learning potential (MLP) is proposed based on the representation of the environment through moment tensors to model the diamond phase nucleation in misoriented bilayer graphene. MLP is trained on a set of graphene structures, 2D diamond, and their hydrogenated modifications obtained by density functional theory computations. Learned MLP accurately reproduces energies and strengths of these structures and correctly describes hydrogenation of bilayer graphene and the formation of interlayer bonds. Growth of the diamond phase in bigraphene with a 5° misorientation of layers is studied using MLP. It is found that the formation energy increases with an increase in the number of hydrogen atoms, which indicates hydrogen cluster nucleation on the surface of bilayer graphene. Hydrogenation of the system leads to the growth of the cubic diamond region up to the AA′ stacking promoting the formation of lonsdaleite with the ((10bar{1}0)) surface. This fact allows us to draw the conclusion about the adequacy of the potential obtained.
{"title":"Machine Learning Potential to Model the Diamond Phase Nucleation in Misoriented Bilayer Graphene","authors":"M. A. Builova, S. V. Erohin, P. B. Sorokin","doi":"10.1134/s0022476624080109","DOIUrl":"https://doi.org/10.1134/s0022476624080109","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The machine learning potential (MLP) is proposed based on the representation of the environment through moment tensors to model the diamond phase nucleation in misoriented bilayer graphene. MLP is trained on a set of graphene structures, 2D diamond, and their hydrogenated modifications obtained by density functional theory computations. Learned MLP accurately reproduces energies and strengths of these structures and correctly describes hydrogenation of bilayer graphene and the formation of interlayer bonds. Growth of the diamond phase in bigraphene with a 5° misorientation of layers is studied using MLP. It is found that the formation energy increases with an increase in the number of hydrogen atoms, which indicates hydrogen cluster nucleation on the surface of bilayer graphene. Hydrogenation of the system leads to the growth of the cubic diamond region up to the AA′ stacking promoting the formation of lonsdaleite with the <span>((10bar{1}0))</span> surface. This fact allows us to draw the conclusion about the adequacy of the potential obtained.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222807","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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080018
B. Chowdhury, R. Nandy, N. C. Jana, P. Brandão, A. Panja
Abstract
Thiocyanate bridged homometallic Ni(II) chains have potential applications in areas such as molecular magnetism and spintronics due to their tunable magnetic properties. The magnetic properties of these chains are of particular interest and can lead to intriguing magnetic behaviors, such as antiferromagnetic or ferromagnetic interactions. In this context, we have successfully synthesized a (text{Ni(NCS)}_{text{6}}^{text{4}-}) bridge Ni(II) chain complex [Ni2(H2L)2(μ1,3-NCS)2(NCS)4]n∙2nCH3CN (1), derived from a tetradentate N3O donor Schiff base ligand (HL). It has been thoroughly characterized by the help of elemental analysis and IR spectroscopy. Single crystal X-ray crystallography has confirmed the geometry of the chain complexes. Both Ni1 and Ni2 centers exhibit hexa-coordination with slightly distorted octahedral geometries, and their coordination environments differ significantly (NiN2O2S2 for Ni1 and NiN6 for Ni2). Within the solid-state structure of the complex, a noteworthy two-dimensional network of hydrogen bonding is observed. The present complex showing a unique example in the realm of single thiocyanato-bridged Ni(II) chains.
{"title":"The First Structural Characterization of a $$mathbf{Ni(NCS)}_{mathbf{6}}^{mathbf{4}-}$$ Bridged Homometallic Ni(II) Chain Derived from an N3O Donor Schiff Base Ligand","authors":"B. Chowdhury, R. Nandy, N. C. Jana, P. Brandão, A. Panja","doi":"10.1134/s0022476624080018","DOIUrl":"https://doi.org/10.1134/s0022476624080018","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Thiocyanate bridged homometallic Ni(II) chains have potential applications in areas such as molecular magnetism and spintronics due to their tunable magnetic properties. The magnetic properties of these chains are of particular interest and can lead to intriguing magnetic behaviors, such as antiferromagnetic or ferromagnetic interactions. In this context, we have successfully synthesized a <span>(text{Ni(NCS)}_{text{6}}^{text{4}-})</span> bridge Ni(II) chain complex [Ni<sub>2</sub>(H<sub>2</sub>L)<sub>2</sub>(μ1,3-NCS)<sub>2</sub>(NCS)<sub>4</sub>]<sub><i>n</i></sub>∙2<i>n</i>CH<sub>3</sub>CN (<b>1</b>), derived from a tetradentate N<sub>3</sub>O donor Schiff base ligand (HL). It has been thoroughly characterized by the help of elemental analysis and IR spectroscopy. Single crystal X-ray crystallography has confirmed the geometry of the chain complexes. Both Ni1 and Ni2 centers exhibit hexa-coordination with slightly distorted octahedral geometries, and their coordination environments differ significantly (NiN<sub>2</sub>O<sub>2</sub>S<sub>2</sub> for Ni1 and NiN<sub>6</sub> for Ni2). Within the solid-state structure of the complex, a noteworthy two-dimensional network of hydrogen bonding is observed. The present complex showing a unique example in the realm of single thiocyanato-bridged Ni(II) chains.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227885","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}
Pub Date : 2024-09-04DOI: 10.1134/s0022476624080031
A. B. Kuznetsov, A. Y. Jamous, V. A. Svetlichnyi, V. S. Shevchenko, A. E. Kokh, Yu. M. Andreev, K. A. Kokh
Abstract
The Sr3B2O6–YbBO3 diagram was constructed based on samples obtained by the solid-state synthesis. In the system YbBO3, Sr3Yb(BO3)3, Sr3Yb2(BO3)4 and Sr3B2O6 phases were identified by XRD analysis. Diffusion experiments showed formation of solid solutions between all compounds. These solid solutions demonstrate typical near-infrared luminescence in the range of 960-1020 nm, characteristic of Yb3+ and related to 2F5/2 → 2F7/2 transitions in ytterbium ions.
{"title":"Luminescence Properties of Solid-Solutions in Sr3B2O6–YbBO3 System","authors":"A. B. Kuznetsov, A. Y. Jamous, V. A. Svetlichnyi, V. S. Shevchenko, A. E. Kokh, Yu. M. Andreev, K. A. Kokh","doi":"10.1134/s0022476624080031","DOIUrl":"https://doi.org/10.1134/s0022476624080031","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The Sr<sub>3</sub>B<sub>2</sub>O<sub>6</sub>–YbBO<sub>3</sub> diagram was constructed based on samples obtained by the solid-state synthesis. In the system YbBO<sub>3</sub>, Sr<sub>3</sub>Yb(BO<sub>3</sub>)<sub>3</sub>, Sr<sub>3</sub>Yb<sub>2</sub>(BO<sub>3</sub>)<sub>4</sub> and Sr<sub>3</sub>B<sub>2</sub>O<sub>6</sub> phases were identified by XRD analysis. Diffusion experiments showed formation of solid solutions between all compounds. These solid solutions demonstrate typical near-infrared luminescence in the range of 960-1020 nm, characteristic of Yb<sup>3+</sup> and related to <sup>2</sup><i>F</i><sub>5/2</sub> → <sup>2</sup><i>F</i><sub>7/2</sub> transitions in ytterbium ions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142222798","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}
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