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Crystal Structure of Halogenated N-Methylquinoline-2-Ones: Preparation and Study of Intermolecular Interactions in Crystals 卤代 N-甲基喹啉-2-酮的晶体结构：晶体中分子间相互作用的制备与研究
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030089
F. K. Verkhov, I. Y. Bagryanskaya, V. I. Krasnov, I. K. Shundrina, G. A. Selivanova
{"title":"Crystal Structure of Halogenated N-Methylquinoline-2-Ones: Preparation and Study of Intermolecular Interactions in Crystals","authors":"F. K. Verkhov, I. Y. Bagryanskaya, V. I. Krasnov, I. K. Shundrina, G. A. Selivanova","doi":"10.1134/s0022476624030089","DOIUrl":"https://doi.org/10.1134/s0022476624030089","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A series of novel N-methylquinoline-2-ones with a fluorinated benzene ring (with and without Br atoms) is prepared by the interaction of halogenated quinoline-2-ones with CH<sub>3</sub>I in methanol in the presence of KOH. The molecular and crystal structures of these compounds are determined by XRD. It is shown that the main structure-forming interaction in the crystals of these compounds is π-staking, while the main supramolecular motif is formed by the π-stacks of molecules resulting from the expected π–π-interaction between the electron-deficient haloarene species and a more electron-donating pyridinone ring (fluoroarene–fluoroarene interactions are also present). In all cases, the intra-stack molecular packing changes noticeably upon the transition from fluorinated N-methylfluoroquinoline-2-ones to their bromine-containing derivatives: the lateral shift increases, the Br…π interactions appear. The Br atoms form Br…F or Br…Br intermolecular interactions.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834771","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
Retraction Note to: Two Novel Tungstate Metal-Organic Complexes: Crystal Structures and Anticancer Activity in Osteogenic Sarcoma 撤稿说明：两种新型钨酸盐金属有机配合物：晶体结构和对骨源性肉瘤的抗癌活性
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030181
Z. Wang, W. She, X.-L. Luo, Y.-H. Zeng, W.-J. Wang
{"title":"Retraction Note to: Two Novel Tungstate Metal-Organic Complexes: Crystal Structures and Anticancer Activity in Osteogenic Sarcoma","authors":"Z. Wang, W. She, X.-L. Luo, Y.-H. Zeng, W.-J. Wang","doi":"10.1134/s0022476624030181","DOIUrl":"https://doi.org/10.1134/s0022476624030181","url":null,"abstract":"<p>This article has been retracted. Please see the Retraction Notice for more detail: https://doi.org/10.1134/S0022476624030181</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140835336","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
Structural and Catalytic Properties of Rh–CeO2/MWCNT Composite Catalysts Rh-CeO2/MWCNT 复合催化剂的结构和催化特性
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030077
L. S. Kibis, A. V. Zadesenets, T. Yu. Kardash, S. V. Korenev, O. A. Stonkus, E. M. Slavinskaya, O. Yu. Podyacheva, A. I. Boronin
{"title":"Structural and Catalytic Properties of Rh–CeO2/MWCNT Composite Catalysts","authors":"L. S. Kibis, A. V. Zadesenets, T. Yu. Kardash, S. V. Korenev, O. A. Stonkus, E. M. Slavinskaya, O. Yu. Podyacheva, A. I. Boronin","doi":"10.1134/s0022476624030077","DOIUrl":"https://doi.org/10.1134/s0022476624030077","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Composite catalysts consisting of Rh–CeO<sub><i>x</i></sub> structures supported on the surface of multi-walled carbon nanotubes (MWCNTs) are studied. For supported active components (Rh, Ce) the rhodium content is maintained constant on the MWCNT surface and the cerium concentration is varied in the range Rh<sub>at</sub>/Ce<sub>at</sub> = 0.085-0.34. The obtained samples are investigated by a combination of structural (X-ray diffraction, transmission electron microscopy (TEM)), spectral (X-ray photoelectron spectroscopy (XPS)), and kinetic (temperature-programmed reaction with CO (TPR-CO) and CO+O<sub>2</sub> (TPR-CO+O<sub>2</sub>)) techniques. Highly dispersed CeO<sub>2</sub> and RhO<sub><i>x</i></sub> particles are found to form in all samples studied. When the Rh<sub>at</sub>/Ce<sub>at</sub> ratio is changed, structures are formed that exhibit the catalytic activity in the CO oxidation reaction for different temperature ranges. At low Rh<sub>at</sub>/Ce<sub>at</sub> ratios (&lt; 0.17) the CO conversion is observed at temperatures above 100 °C. When the Rh<sub>at</sub>/Ce<sub>at</sub> ratio increases, centers exhibiting the catalytic activity at temperatures below 0 °C are formed in Rh–CeO<sub>2</sub>/MWCNT catalysts. HR-TEM and TPR-CO studies of composite catalysts with a high Rh<sub>at</sub>/Ce<sub>at</sub> ratio reveal that structures based on dispersed oxidized rhodium particles modified by Ce<sup>3+</sup> ions can be active species.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834770","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
A New Pyridine-Azacrown Compound Py3Am and Crystal Structures of Its Complexes with Zn2+ and Ni2+ Cations 一种新的吡啶氮冠化合物 Py3Am 及其与 Zn2+ 和 Ni2+ 阳离子配合物的晶体结构
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030119
A. A. Shchukina, A. D. Zubenko, V. A. Karnoukhova, Yu. V. Fedorov, O. A. Fedorova
{"title":"A New Pyridine-Azacrown Compound Py3Am and Crystal Structures of Its Complexes with Zn2+ and Ni2+ Cations","authors":"A. A. Shchukina, A. D. Zubenko, V. A. Karnoukhova, Yu. V. Fedorov, O. A. Fedorova","doi":"10.1134/s0022476624030119","DOIUrl":"https://doi.org/10.1134/s0022476624030119","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The aza-macrocyclic ligand <b>Py3Am</b> based on a pyridine-azacrown compound containing three chelating acetamide groups is synthesized for the first time. Its complexes with nickel and zinc are characterized by NMR, mass, and IR spectroscopic techniques, and their crystal structures are determined by the single crystal X-ray diffraction analysis. In both complexes, the transition metal atom is completely encapsulated into the macrocycle cavity with the formation of a similar coordination environment. The presence of an additional outer-sphere Na<sup>+</sup> cation in the structure of the zinc complex weakly affects the conformation of the complex. Despite that the geometric parameters indicate that the ligand is not ideal for the coordination of small cations of transition metals, a combination of these types of donor groups provides the efficient coordination of the ligand, which is important for the stability of complexes in a biological medium.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834800","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
Retraction Note to: A New Ni(II)-Containing Coordination Complex Based on the Multiple N-Donor Ligand: Crystal Structure and Application of its Nanoparticle as a P. gingivalis Biofilm Inhibitor for Periodontitis Treatment 撤稿说明：一种基于多N-供体配体的新型含Ni(II)配位配合物：晶体结构及其纳米粒子作为牙龈炎生物膜抑制剂在牙周炎治疗中的应用
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030211
J.-C. Gan, J.-J. Zhao, Y.-T. Hu, Y. Dai
{"title":"Retraction Note to: A New Ni(II)-Containing Coordination Complex Based on the Multiple N-Donor Ligand: Crystal Structure and Application of its Nanoparticle as a P. gingivalis Biofilm Inhibitor for Periodontitis Treatment","authors":"J.-C. Gan, J.-J. Zhao, Y.-T. Hu, Y. Dai","doi":"10.1134/s0022476624030211","DOIUrl":"https://doi.org/10.1134/s0022476624030211","url":null,"abstract":"<p>This article has been retracted. Please see the Retraction Notice for more detail: https://doi.org/10.1134/S0022476624030211</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834623","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
Tetrabutylammonium Salts of [Mo12O28(μ-L)8]4– Polyoxometal Clusters with Pyrazolate and Triazolate Ligands 具有吡唑烷和三唑烷配体的 [Mo12O28(μ-L)8]4-多氧甲基簇的四丁基铵盐
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030156
A. V. Konkova, D. V. Evtushok, Y. A. Vorotnikov, I. V. Eltsov, V. V. Yanshole, A. A. Ivanov, M. A. Shestopalov
{"title":"Tetrabutylammonium Salts of [Mo12O28(μ-L)8]4– Polyoxometal Clusters with Pyrazolate and Triazolate Ligands","authors":"A. V. Konkova, D. V. Evtushok, Y. A. Vorotnikov, I. V. Eltsov, V. V. Yanshole, A. A. Ivanov, M. A. Shestopalov","doi":"10.1134/s0022476624030156","DOIUrl":"https://doi.org/10.1134/s0022476624030156","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The metathesis of ammonium cations in (NH<sub>4</sub>)<sub>4</sub>[Mo<sub>12</sub>O<sub>28</sub>(μ-L)<sub>8</sub>] (L = pz (pyrazolate) and trz (1,2,4-triazolate)) with tetrabutylammonium is performed under boiling in an aqueous solution with Bu<sub>4</sub>NOH. The substitution of cations and the preservation of the anionic cluster fragment are confirmed by a number of physicochemical methods such as XRD, <sup>1</sup>H NMR, and mass spectrometry. The resulting compounds are soluble and stable in organic solvents, so their redox properties are studied. According to the cyclic voltammetry data, the compounds exhibit reversible oxidation with <i>E</i><sub>1/2</sub> = 0.26 V and 0.61 V for L = pz and trz respectively. The electronic structure is studied by quantum chemical calculations. It is shown that the frontier molecular orbitals of these compounds are mainly composed of molybdenum <i>d</i>-orbitals.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834797","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
Retraction Note to: Two Novel Pyran Derivatives: Crystal Structures, Anti-Liver Cancer Activity, and Docking Study 撤稿说明：两种新型吡喃衍生物：晶体结构、抗肝癌活性和对接研究
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030260
D.. Li, H.-Y. Wang, W.-H. Chen, Q. Guo
{"title":"Retraction Note to: Two Novel Pyran Derivatives: Crystal Structures, Anti-Liver Cancer Activity, and Docking Study","authors":"D.. Li, H.-Y. Wang, W.-H. Chen, Q. Guo","doi":"10.1134/s0022476624030260","DOIUrl":"https://doi.org/10.1134/s0022476624030260","url":null,"abstract":"<p>This article has been retracted. Please see the Retraction Notice for more detail: https://doi.org/10.1134/S0022476624030260</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834772","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
Retraction Note to: Structural Characterization of a Mn(II)-Based Coordination Polymer and Application of Its Nanoparticles for the Protective Effect in Peri-Implantitis Therapy by Enhancing the Immune Cell Response 撤稿说明：基于锰(II)的配位聚合物的结构表征及其纳米颗粒在通过增强免疫细胞反应保护种植体周围炎治疗中的应用
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030284
Y. Zhang, L. Zhou, Y. Yao, Y. Liu, F. Zhao, H. Wu, Z. Gu
{"title":"Retraction Note to: Structural Characterization of a Mn(II)-Based Coordination Polymer and Application of Its Nanoparticles for the Protective Effect in Peri-Implantitis Therapy by Enhancing the Immune Cell Response","authors":"Y. Zhang, L. Zhou, Y. Yao, Y. Liu, F. Zhao, H. Wu, Z. Gu","doi":"10.1134/s0022476624030284","DOIUrl":"https://doi.org/10.1134/s0022476624030284","url":null,"abstract":"<p>This article has been retracted. Please see the Retraction Notice for more detail: https://doi.org/10.1134/S0022476624030284</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834556","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
Retraction Note to: Coordination Polymers Constructed from the 3,3′,5,5′-Biphenyltetracarboxylic Acid Ligand and Their Application for Anti-Lung Cancer Reagents 撤稿说明：由 3,3′,5,5′-联苯四羧酸配体构建的配位聚合物及其在抗肺癌试剂中的应用
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030272
D. Li, L.-F. Li, Z.-F. Zhang, J. Yan, S.-Z. Li
{"title":"Retraction Note to: Coordination Polymers Constructed from the 3,3′,5,5′-Biphenyltetracarboxylic Acid Ligand and Their Application for Anti-Lung Cancer Reagents","authors":"D. Li, L.-F. Li, Z.-F. Zhang, J. Yan, S.-Z. Li","doi":"10.1134/s0022476624030272","DOIUrl":"https://doi.org/10.1134/s0022476624030272","url":null,"abstract":"<p>This article has been retracted. Please see the Retraction Notice for more detail: https://doi.org/10.1134/S0022476624030272</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834759","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
Adsorption of Glycerol at Brønsted Sites in Mordenite: a Density Functional Theory Study 莫来石中勃氏位点对甘油的吸附：密度泛函理论研究
IF 0.8 4区 化学
Journal of Structural Chemistry Pub Date : 2024-04-30 DOI: 10.1134/s0022476624030120
M. G. Shelyapina, E. P. Maksimova, A. V. Egorov
{"title":"Adsorption of Glycerol at Brønsted Sites in Mordenite: a Density Functional Theory Study","authors":"M. G. Shelyapina, E. P. Maksimova, A. V. Egorov","doi":"10.1134/s0022476624030120","DOIUrl":"https://doi.org/10.1134/s0022476624030120","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Adsorption of various glycerol conformations at Brønsted sites in mordenite is studied by the density functional theory. It is shown that the adsorption energy depends on the initial conformation of the glycerol molecule and ranges from –44.0 kcal/mol (ββ conformation) to –64.7 kcal/mol (αγ conformation). In some cases, the glycerol molecule switches its conformation as a result of nanoconfinement. It is shown that the most energetically favorable adsorption of glycerol on mordenite proceeds via the primary OH group. High adsorption energy is due to the proton transfer from the zeolite Brønsted site to glycerol as a result of the hydrogen bond formation and also due to the formation of up to four additional hydrogen bonds with oxygen atoms of the zeolite framework. As a result, the backbone of the adsorbed molecule deforms, which fact should affect the course of chemical reactions involving glycerol.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834557","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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