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Unusual Type of a “Head-to-Head, Tail-to-Tail” Homochiral Cyclic Dimer in the 15-Ene-Steviol Crystal Hydrate 15-烯-甜菊醇晶体水合物中不寻常类型的“头对头，尾对尾”同手性环二聚体
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030187
D. P. Gerasimova, O. V. Andreeva, A. F. Saifina, O. A. Lodochnikova
{"title":"Unusual Type of a “Head-to-Head, Tail-to-Tail” Homochiral Cyclic Dimer in the 15-Ene-Steviol Crystal Hydrate","authors":"D. P. Gerasimova,&nbsp;O. V. Andreeva,&nbsp;A. F. Saifina,&nbsp;O. A. Lodochnikova","doi":"10.1134/S0022476625030187","DOIUrl":"10.1134/S0022476625030187","url":null,"abstract":"<p>A new crystal form (<i>Z</i>′ = 3) of 15-ene-steviol, 13-hydroxy-<i>ent</i>-kaur-15-ene-19-oic acid, is prepared. A homochiral “head-to-head, tail-to-tail” cyclic dimer (previously unknown associate for compounds with a kaurane skeleton) is determined by XRD. The conducted quantum chemical calculations indicate that the dimer has a strained geometry, both in crystal and gas phases, which is manifested as a significant deviation from the carboxyl synthon plane. The topological analysis and the electron density Laplacian analysis show that the lone pairs of carbonyl groups deviate from bond paths.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"626 - 635"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726682","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}
引用次数: 0
Structure and Spectral Characteristics of 4,10-Dibromo-6,12-bis((triisopropylsilyl)ethynyl)Dibenzo[def,mno]Chrysene 4,10-二溴-6,12-二（（三异丙基硅基）乙基）二苯并[def，mno]芘的结构和光谱特性
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030047
S. A. Naifert, C. P. Sakthidharan, P. V. Dorovatovskii, A. A. Osipov, K. Rajakumar, D. A. Zherebtsov
{"title":"Structure and Spectral Characteristics of 4,10-Dibromo-6,12-bis((triisopropylsilyl)ethynyl)Dibenzo[def,mno]Chrysene","authors":"S. A. Naifert,&nbsp;C. P. Sakthidharan,&nbsp;P. V. Dorovatovskii,&nbsp;A. A. Osipov,&nbsp;K. Rajakumar,&nbsp;D. A. Zherebtsov","doi":"10.1134/S0022476625030047","DOIUrl":"10.1134/S0022476625030047","url":null,"abstract":"<p>The crystal structure of 4,10-dibromo-6,12-bis((triisopropylsilyl)ethynyl)dibenzo-[def,mno]chrysene and its UV-Vis and photoluminescence spectra are described. The structure of the compound is a packing of planar molecules arranged in stacks due to the π–π interaction of aromatic nuclei, which is identical to the known structure of the unbrominated analogue. The spectra of the brominated compound are slightly shifted to the long-wave region relative to the unbrominated analogue.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"465 - 471"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726618","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}
引用次数: 0
Self-Assembly and Structure of Diacetyl-2-Methyl-4,6-bis(phenylethynyl)Tetrahydro-2H-Pyran-2-Ylacetate 二乙酰-2-甲基-4,6-双（苯乙基）四氢- 2h -吡喃-2-乙酸酯的自组装和结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030023
S. A. Sokov, A. V. Vologzhanina, A. A. Golovanov
{"title":"Self-Assembly and Structure of Diacetyl-2-Methyl-4,6-bis(phenylethynyl)Tetrahydro-2H-Pyran-2-Ylacetate","authors":"S. A. Sokov,&nbsp;A. V. Vologzhanina,&nbsp;A. A. Golovanov","doi":"10.1134/S0022476625030023","DOIUrl":"10.1134/S0022476625030023","url":null,"abstract":"<p>Unusual condensation of phenylpropargyl aldehyde with acetylacetone in acetonitrile in the presence of 1,8-diazabicyclo[5.4.0]undec-7-ene as a catalyst is described. It proceeds at room temperature with the formation of a racemic mixture of (2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)- and (2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,6<i>R</i>)-3,5-diacetyl-2-methyl-4,6-bis(phenylethynyl)tetrahydro-2<i>H</i>-pyran-2-ylacetate instead of expected 3-(3-phenylprop-2-in-1-ylidene)pentane-2,4-dione. The X-ray diffraction and NMR studies of the molecular and crystal structures of this compound reveals an anometric effect that manifests itself at the axial position of the acetoxy group relative to the six-membered heterocycle.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"449 - 454"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726620","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}
引用次数: 0
Crystal Structure of Elsulfavirine, Complex of its Sodium Salt with 15-Crown-5 and its Active Form 磺胺嘧啶钠盐与15-冠-5配合物的晶体结构及其活性形式
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030084
A. D. Volodin, A. S. Goloveshkin, P. A. Buikin, E. S. Kulikova, A. A. Korlyukov
{"title":"Crystal Structure of Elsulfavirine, Complex of its Sodium Salt with 15-Crown-5 and its Active Form","authors":"A. D. Volodin,&nbsp;A. S. Goloveshkin,&nbsp;P. A. Buikin,&nbsp;E. S. Kulikova,&nbsp;A. A. Korlyukov","doi":"10.1134/S0022476625030084","DOIUrl":"10.1134/S0022476625030084","url":null,"abstract":"<p>Structure of the non-nucleoside HIV transcriptase inhibitor elsulfavirine and that of its active form VM-1500A are studied by powder XRD. Their molecules in crystals are stabilized by hydrogen bonds of amide and amino groups and by stacking interactions between phenolic groups. The corresponding complex is prepared by the co-crystallization of the elsulfavirine sodium salt and 15-crown-5. The structure of this compound is determined by single-crystal XRD. It is shown that the coordination of the sodium atom with 15-crown-5 prevents the formation of a polymer structure due to weak Na–O bonds and that the molecules of the complex are connected into layers by stacking interactions. The conformational analysis of VM-1500A shows that the most energy profitable conformations are stabilized due to the conjugation between phenolic fragments and the sulfo group.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"502 - 515"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726672","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}
引用次数: 0
Transformation of CuOx/TiO2 Photocatalysts During CO2 Reduction CuOx/TiO2光催化剂在CO2还原过程中的转化
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030163
A. A. Saraev, A. Y. Kurenkova, E. A. Kozlova
{"title":"Transformation of CuOx/TiO2 Photocatalysts During CO2 Reduction","authors":"A. A. Saraev,&nbsp;A. Y. Kurenkova,&nbsp;E. A. Kozlova","doi":"10.1134/S0022476625030163","DOIUrl":"10.1134/S0022476625030163","url":null,"abstract":"<p>Photocatalytic processes utilizing the energy of light quanta to synthesize valuable compounds are studied quite widely, but particular attention is paid to the development of effective and stable photocatalysts. The present study considers the transformation of photocatalysts based on TiO<sub>2</sub> modified with copper and its oxide compounds (CuO<sub><i>x</i></sub>) in the conditions of CO<sub>2</sub> reduction under the LED irradiation (397 nm). The influence of TiO<sub>2</sub> precalcination on the state of the copper cocatalyst is demonstrated. It is shown by in situ X-ray absorption (XANES) that modifying the calcined TiO<sub>2</sub> photocatalyst with copper results in higher content of (0) and (1+) copper sates than in the case of the non-calcined photocatalyst. It is established that the fraction of metal copper in both photocatalysts increases during the reaction due to the accumulation of photogenerated electrons on the copper cocatalyst.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"603 - 611"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726683","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}
引用次数: 0
Study of the Microstructure Formation of Perovskite-Like Oxides in the LaMnO3–LaFeO3 System LaMnO3-LaFeO3体系中钙钛矿类氧化物微观结构形成的研究
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S002247662503014X
E. Yu. Gerasimov, A. S. Zhirnova, E. A. Smal′, A. A. Pochtar’
{"title":"Study of the Microstructure Formation of Perovskite-Like Oxides in the LaMnO3–LaFeO3 System","authors":"E. Yu. Gerasimov,&nbsp;A. S. Zhirnova,&nbsp;E. A. Smal′,&nbsp;A. A. Pochtar’","doi":"10.1134/S002247662503014X","DOIUrl":"10.1134/S002247662503014X","url":null,"abstract":"<p>Solid solutions of the nominal composition La<sub><b>1–</b><b><i>y</i></b></sub>□<sub><b><i>y</i></b></sub>Mn<sub>1–<i>x</i></sub>Fe<sub><i>x</i></sub>O<sub>3±δ</sub> (<i>y</i> = 0, 0.1, 0.2, <i>x</i> = 0.5, 0.55, 0.58) with the non-stoichiometric concentration of La cations are synthesized by the polymer-salt composition method and characterized by a set of physicochemical techniques. An increase in the degree of Fe cation doping is shown to decrease the particle size of solid solutions with retaining the perovskite structure. Particle enrichment with Fe cations and the presence of disordered crystal structure layers on the perovskite phase surface is detected by high-resolution transmission electron microscopy. According to the thermogravimetric data, the composition with <i>x</i> = 0.58 is characterized by a smaller weight loss, which seems to be due to the partial blocking of the perovskite phase surface by disordered layers enriched with Fe.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"586 - 594"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726617","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}
引用次数: 0
Structures of Acylated 5-Iodo-8-Hydroxyquinoline and 5,7-Diiodo-8-Hydroxyquinoline Derivatives 酰基化5-碘-8-羟基喹啉和5,7-二碘-8-羟基喹啉衍生物的结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030151
V. S. Senchurin, S. A. Nayfert, A. A. Osipov, D. A. Zherebtsov, R. Kantkhapazham
{"title":"Structures of Acylated 5-Iodo-8-Hydroxyquinoline and 5,7-Diiodo-8-Hydroxyquinoline Derivatives","authors":"V. S. Senchurin,&nbsp;S. A. Nayfert,&nbsp;A. A. Osipov,&nbsp;D. A. Zherebtsov,&nbsp;R. Kantkhapazham","doi":"10.1134/S0022476625030151","DOIUrl":"10.1134/S0022476625030151","url":null,"abstract":"<p>The 5-I-8-HqAc (<b>1</b>) and 5,7-I<sub>2</sub>-8-HqAc (<b>2</b>) acyl derivatives are prepared by the interaction of 5-iodo-8-hydroxyquinoline (5-I-8-Hq) and 5,7-diiodo-8-hydroxyquinoline (5,7-I<sub>2</sub>-8-HqAc) with acetic anhydride at 80 °C. Crystals of these compounds are obtained by the recrystallization from chloroform. The crystal structures of <b>1</b> and <b>2</b> are determined by XRD, the revealed structural features are discussed. The intermolecular contacts influencing the crystal packing are analyzed; Hirshfeld surfaces are constructed. It is shown that the monoiodide contains short I⋯N halogen bonds, whereas the diiodide contains only short I⋯I contacts.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"595 - 602"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726648","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}
引用次数: 0
Molecular and Crystal Structures of Bispidine Conjugates and Tempo Radicals 比斯必定共轭物和Tempo自由基的分子和晶体结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030205
A. V. Medved′ko, A. M. Zakirov, M. E. Minyaev, E. V. Tretyakov, S. Z. Vatsadze
{"title":"Molecular and Crystal Structures of Bispidine Conjugates and Tempo Radicals","authors":"A. V. Medved′ko,&nbsp;A. M. Zakirov,&nbsp;M. E. Minyaev,&nbsp;E. V. Tretyakov,&nbsp;S. Z. Vatsadze","doi":"10.1134/S0022476625030205","DOIUrl":"10.1134/S0022476625030205","url":null,"abstract":"<p>Molecular and crystal structures of the following bispidine conjugates with stable TEMPO radicals and their synthetic precursors are described for the first time: 4-(2-bromacetoamido)-2,2,6,6-tetramethylpiperidine-1-oxyl (<b>2</b>), <i>tert-butyl-</i>3,7-diazabicyclo[3.3.1]nonan-3-carboxylate (<b>4</b>), 2-(1-oxyl-2,2,6,6-tetramethylpiperidine-4-yl)acetamide (3,7-diazabicyclo[3.3.1]nonan-3-carboxylate (<b>6</b>) and 2,2′-(1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3,7-diyl)bis[<i>N</i>-(2,2,6,6-tetramethyl-1-oxyl-piperidine-4-yl)acetamide] (<b>7</b>). These conjugates are prepared by the alkylation of bispidines using TEMPO bromo-derivatives.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"645 - 652"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726679","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}
引用次数: 0
Synthesis, Structure, and Photocatalytic Properties of Solid Solutions Based on ErxY1–xFeO3 in the Graphitic Carbon Nitride Matrix ErxY1-xFeO3固溶体在石墨氮化碳基体中的合成、结构及光催化性能
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030060
K. E. Mustafina, G. M. Zirnik, A. S. Chernukha, N. S. Nekorysnova, D. A. Vinnik
{"title":"Synthesis, Structure, and Photocatalytic Properties of Solid Solutions Based on ErxY1–xFeO3 in the Graphitic Carbon Nitride Matrix","authors":"K. E. Mustafina,&nbsp;G. M. Zirnik,&nbsp;A. S. Chernukha,&nbsp;N. S. Nekorysnova,&nbsp;D. A. Vinnik","doi":"10.1134/S0022476625030060","DOIUrl":"10.1134/S0022476625030060","url":null,"abstract":"<p>The composite based on graphite-like carbon nitride and on yttrium ferrite doped by magnetic ions is a promising photocatalyst for energy consuming reactions such as decomposition of water into hydrogen. This system provides efficient charge separation and most productive light absorption. It is known that photocatalytic activity is affected by the bandgap, specific surface area, and crystallinity. Preparing composites based on graphite-like carbon nitride not only improves the above parameters but also creates additional properties, e.g. magnetic ones due to the doping by the Er<sup>3+</sup> erbium magnetic ion. It is shown that the magnetization ability of the composite increases and its bandgap decreases from with 2.70 eV to 2.55 eV with increasing degree of ferrite substitution by the Er<sup>3+</sup> magnetic ion, thus confirming the above hypotheses.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"481 - 488"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726684","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}
引用次数: 0
Crystal Structures of Molecular Iodine Complexes with 1,2-bis(Pyridyl)Ethane and 1,2-bis(Pyridyl)Ethylene 1,2-二（吡啶基）乙烷和1,2-二（吡啶基）乙烯分子碘配合物的晶体结构
IF 1.2 4区 化学
Journal of Structural Chemistry Pub Date : 2025-03-28 DOI: 10.1134/S0022476625030199
E. I. Davydova, D. V. Spiridonova, A. V. Pomogaeva, A. S. Lisovenko, A. Yu. Timoshkin
{"title":"Crystal Structures of Molecular Iodine Complexes with 1,2-bis(Pyridyl)Ethane and 1,2-bis(Pyridyl)Ethylene","authors":"E. I. Davydova,&nbsp;D. V. Spiridonova,&nbsp;A. V. Pomogaeva,&nbsp;A. S. Lisovenko,&nbsp;A. Yu. Timoshkin","doi":"10.1134/S0022476625030199","DOIUrl":"10.1134/S0022476625030199","url":null,"abstract":"<p>The crystal structure of the molecular iodine complex with 1,2-bis(pyridyl)ethane is determined for the first time by the single crystal X-ray diffraction analysis and the structure of the molecular complex of iodine with 1,2-bis(pyridyl)ethylene is refined. It is shown that regardless of the initial ratio of reagents, only 2:1 complexes are formed in the systems in which ligands act as bridging ones and coordinate two iodine molecules with the formation of molecular complexes I<sub>2</sub>LI<sub>2</sub>. The structural and energy characteristics of gas phase complexes are calculated by DFT at the M06-2X/def2-TZVP level of theory. On passing from the gas phase to the condensed one, an enhancement of the donor-acceptor interaction is observed in the complexes, which shortens the N–I bond and elongates the I–I bond.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 3","pages":"636 - 644"},"PeriodicalIF":1.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726681","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}
引用次数: 0
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