Crystals最新文献_第2页

Functionalized Palygorskite as a Delivery Platforms for Bioactive Asymmetric Beta-Diketone Dyes 作为生物活性不对称 Beta-Diketone 染料递送平台的功能化 Palygorskite

Crystals Pub Date : 2024-07-18 DOI: 10.3390/cryst14070659

Florentina Monica Raduly, V. Rădițoiu, Alina Raditoiu, Maria Grapin, R. Fierăscu, I. Răut, Mariana Constantin

引用次数: 0

The Estimation of the Stress State of the Iron Alloy Strip Material by the Barkhausen Noise Method 用巴尔豪森噪声法估算铁合金带材的应力状态

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060495

J. Krawczyk, Bartosz Sułek, Adam Kokosza, Marcin Lijewski, Nikolaos Kuźniar, Marcin Majewski, M. Goły

{"title":"The Estimation of the Stress State of the Iron Alloy Strip Material by the Barkhausen Noise Method","authors":"J. Krawczyk, Bartosz Sułek, Adam Kokosza, Marcin Lijewski, Nikolaos Kuźniar, Marcin Majewski, M. Goły","doi":"10.3390/cryst14060495","DOIUrl":"https://doi.org/10.3390/cryst14060495","url":null,"abstract":"This paper presents the effect of the complex strain state resulting from the asymmetric rolling of TRB products on the changes and distribution of the stress state in the material. The evaluation of the stress state in the material was based on measurements of the magnetoelastic parameter (MP) using the Barkhausen magnetic noise method. The key characteristics of the material under study that enabled the use of changes in the MP parameter to assess the stress state were ferromagnetism and a lack of texture. The first of these enabled the detection of the magnetic signals produced when a magnetic field is applied to the material, causing magnetic domains to align and sudden changes in magnetization. On the other hand, the absence of texture in the material precluded the occurrence of magnetocrystalline anisotropy, which could disturb the results of measurements of the magnetoelastic parameter in the material. In order to determine these features in the material under study, its chemical composition was determined, and a phase analysis was carried out using the X-ray diffraction method. The results of these tests showed the possibility of determining the stress state of the material by means of changes in the values of the MP parameter. On this basis, it was shown that in the TRB strips studied, there is a complex state of stress, the values of which and the nature of the changes depending on the direction of the measurements carried out, as well as on the amount of rolling reduction in the studied area of the strip.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"13 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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, Molecular Docking and In Vitro Investigations of Two 4-Substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile Derivatives as Potential Topoisomerase II Inhibitors 两种 4-取代的 2-(5,5-二甲基-3-苯乙烯基环己烷-2-亚烯基)丙二腈衍生物作为潜在拓扑异构酶 II 抑制剂的晶体结构、分子对接和体外研究

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060496

Martina I. Peeva, Maya G. Georgieva, A. Balacheva, M. Ponticelli, Ivan P. Bogdanov, Tsonko Kolev, L. Milella, H. Stammler, Nikolay T. Tzvetkov

{"title":"Crystal Structures, Molecular Docking and In Vitro Investigations of Two 4-Substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile Derivatives as Potential Topoisomerase II Inhibitors","authors":"Martina I. Peeva, Maya G. Georgieva, A. Balacheva, M. Ponticelli, Ivan P. Bogdanov, Tsonko Kolev, L. Milella, H. Stammler, Nikolay T. Tzvetkov","doi":"10.3390/cryst14060496","DOIUrl":"https://doi.org/10.3390/cryst14060496","url":null,"abstract":"Type II topoisomerases (TOP2s) play a key role in altering the DNA topology by transiently cleaving both strands of a DNA duplex. Therefore, increased TOP2 activity is associated with many cancers. Herein, we present the synthesis, structural characterization, virtual screening, and structural exploration, as well as evaluation of the antiproliferative effects of two new 4-substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile derivatives with potential application in the drug design of isoform-specific TOP2 inhibitors. Both compounds 1 and 2 were verified by ESI-TOF-MS, NMR, and single-crystal X-ray diffraction (SCXRD) analysis. Furthermore, we applied our recently proposed SCXRD/HYdrogen DEsolvation (HYDE) technology platform in order to perform molecular modeling, virtual screening, and structural exploration with 1 and 2. For this purpose, we used the crystal structure of human TOP2β complexed to DNA and the anticancer drug etoposide. Moreover, we further evaluated the antiproliferative activity of 1 and 2 on human hepatocarcinoma HepG2 cells and compared the observed effects with those of the reference hTOP2β inhibitor etoposide. Based on the obtained results, compounds 1 and 2 showed a virtually higher binding affinity (Ki HYDE values) over etoposide towards hTOP2β but lower antiproliferative activity compared to those of etoposide.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Superlattice Delineated Fermi Surface Nesting and Electron-Phonon Coupling in CaC6 超晶格划定的费米面嵌套和 CaC6 中的电子-鹭鸶耦合

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060499

Bruce Wang, Antonio Bianconi, Ian D. R. Mackinnon, Jose A. Alarco

{"title":"Superlattice Delineated Fermi Surface Nesting and Electron-Phonon Coupling in CaC6","authors":"Bruce Wang, Antonio Bianconi, Ian D. R. Mackinnon, Jose A. Alarco","doi":"10.3390/cryst14060499","DOIUrl":"https://doi.org/10.3390/cryst14060499","url":null,"abstract":"The superconductivity of CaC6 as a function of pressure and Ca isotopic composition was revisited using DFT calculations on a 2c–double hexagonal superlattice. The introduction of superlattices was motivated by previous synchrotron absorption and Raman spectroscopy results on other superconductors that showed evidence of superlattice vibrations at low (THz) frequencies. For CaC6, superlattices have previously been invoked to explain the ARPES data. A superlattice along the hexagonal c-axis direction is also illustrative of atomic orbital symmetry and periodicity, including bonding and antibonding s-orbital character implied by cosine-modulated electronic bands. Inspection of the cosine band revealed that the cosine function has a small (meV) energy difference between the bonding and antibonding regions, relative to a midpoint non-bonding energy. Fermi surface nesting was apparent in an appropriately folded Fermi surface using a superlattice construct. Nesting relationships identified phonon vectors for the conservation of energy and for phase coherency between coupled electrons at opposite sides of the Fermi surface. A detailed analysis of this Fermi surface nesting provided accurate estimates of the superconducting gaps for CaC6 with the change in applied pressure. The recognition of superlattices within a rhombohedral or hexagonal representation provides consistent mechanistic insight on superconductivity and electron−phonon coupling in CaC6.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"22 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Novel Salts of Heterocyclic Polyamines and 5-Sulfosalicylic Acid: Synthesis, Crystal Structure, and Hierarchical Supramolecular Interactions 杂环多胺和 5-磺基水杨酸的新型盐：合成、晶体结构和分层超分子相互作用

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060497

J. Bojarska, Krzysztof Łyczko, Adam Mieczkowski

{"title":"Novel Salts of Heterocyclic Polyamines and 5-Sulfosalicylic Acid: Synthesis, Crystal Structure, and Hierarchical Supramolecular Interactions","authors":"J. Bojarska, Krzysztof Łyczko, Adam Mieczkowski","doi":"10.3390/cryst14060497","DOIUrl":"https://doi.org/10.3390/cryst14060497","url":null,"abstract":"A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5O6S−)∙H2O (2), (C5H8N3+)(C7H5O6S−)∙H2O (3), (C5H7N6+)(C7H5O6S−)∙H2O (4), (C6H14N22+)(C7H4O6S2−)∙H2O (5), and (C14H19N2+)(C7H5O6S−) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"67 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141101834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Machine Learning Methods to Improve Crystallization through the Prediction of Solute–Solvent Interactions 通过预测溶质-溶剂相互作用改进结晶的机器学习方法

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060501

Aatish Kandaswamy, S. Schwaminger

引用次数: 0

Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right 以萘啶酸和(R,R)-二氨基环己烷为配体的八面体锌配合物的空间群选择：正确处理立体化学

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060498

Martin Lutz, Tom W. Müller

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Crystal Growth and Spectroscopy of Yb2+-Doped CsI Single Crystal 掺杂 Yb2+ 的 CsI 单晶的晶体生长与光谱学

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060500

Dmitriy Sofich, Alexandra Myasnikova, A. Bogdanov, Viktorija Pankratova, V. Pankratov, Ekaterina Kaneva, Roman Shendrik

引用次数: 0

Ultrahigh Responsivity In2O3 UVA Photodetector through Modulation of Trimethylindium Flow Rate 通过调节三甲基铟流量实现超高响应率 In2O3 UVA 光电探测器

Crystals Pub Date : 2024-05-24 DOI: 10.3390/cryst14060494

Yifei Li, Tiwei Chen, Yongjian Ma, Yu Hu, Li Zhang, Xiaodong Zhang, Jinghang Yang, Lu Wang, Huanyu Zhang, Changling Yan, Zhongming Zeng, Baoshun Zhang

{"title":"Ultrahigh Responsivity In2O3 UVA Photodetector through Modulation of Trimethylindium Flow Rate","authors":"Yifei Li, Tiwei Chen, Yongjian Ma, Yu Hu, Li Zhang, Xiaodong Zhang, Jinghang Yang, Lu Wang, Huanyu Zhang, Changling Yan, Zhongming Zeng, Baoshun Zhang","doi":"10.3390/cryst14060494","DOIUrl":"https://doi.org/10.3390/cryst14060494","url":null,"abstract":"Oxygen vacancies (Vo) can significantly degrade the electrical properties of indium oxide (In2O3) thin films, thus limiting their application in the field of ultraviolet detection. In this work, the Vo is effectively suppressed by adjusting the Trimethylindium (TMIn) flow rate (fTMIn). In addition, with the reduction of the fTMIn, the background carrier concentration and the roughness of the film decrease gradually. And a smooth In2O3 thin film with roughness of 0.44 nm is obtained when the fTMIn is 5 sccm. The MSM photodetectors (PDs) are constructed based on In2O3 thin films with different fTMIn to investigate the opto-electric characteristics of the films. The dark current of the PDs is significantly reduced by five orders from 100 mA to 0.28 μA with the reduction of the fTMIn from 50 sccm to 5 sccm. In addition, the photo response capacity of PDs is dramatically enhanced. The photo-to-dark current ratio (PDCR) increases from 0 to 2589. Finally, the PD with the fTMIn of 5 sccm possesses a record-high responsivity of 2.53 × 103 AW−1, a high detectivity of 5.43 × 107 Jones and a high EQE of 9383 × 100%. Our work provides an important reference for the fabrication of high-sensitivity UV PDs.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"11 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of the Incorporation of Nd in ZnO Films Grown by the HFCVD Technique to Enhance Photoluminiscence Due to Defects 通过 HFCVD 技术生长的氧化锌薄膜中掺入钕对增强缺陷光致发光的影响

Crystals Pub Date : 2024-05-23 DOI: 10.3390/cryst14060491

Marcos Palacios Bonilla, Godofredo García Salgado, Antonio Coyopol Solís, Román Romano Trujillo, Fabiola Gabriela Nieto Caballero, Enrique Rosendo Andrés, Crisóforo Morales Ruíz, Justo Miguel Gracia Jiménez, Reina Galeazzi Isasmendi

{"title":"Influence of the Incorporation of Nd in ZnO Films Grown by the HFCVD Technique to Enhance Photoluminiscence Due to Defects","authors":"Marcos Palacios Bonilla, Godofredo García Salgado, Antonio Coyopol Solís, Román Romano Trujillo, Fabiola Gabriela Nieto Caballero, Enrique Rosendo Andrés, Crisóforo Morales Ruíz, Justo Miguel Gracia Jiménez, Reina Galeazzi Isasmendi","doi":"10.3390/cryst14060491","DOIUrl":"https://doi.org/10.3390/cryst14060491","url":null,"abstract":"In this work, optical–structural and morphological behavior when Nd is incorporated into ZnO is studied. ZnO and Nd-doped ZnO (ZnO-Nd) films were deposited at 900 °C on Silicon n-type substrates (100) by using the Hot Filament Chemical Vapor Deposition (HFCVD) technique. For this, pellets were made by from powders of ZnO(s) and a mixture of ZnO(s):Nd(OH)3(s). The weight percent of the mixture ZnO:Nd(OH)3 in the pellet is 1:3. The gaseous precursor generation was carried out by chemical decomposition of the pellets using atomic hydrogen which was produced by a tungsten filament at 2000 °C. For the ZnO film, diffraction planes (100), (002), (101), (102), (110), and (103) were found by XRD. For the ZnO-Nd film, its planes are displaced, indicating the incorporation of Nd into the ZnO. EDS was used to confirm the Nd in the ZnO-Nd film with an atomic concentration (at%) of Nd = 10.79. An improvement in photoluminescence is observed for the ZnO-Nd film; this improvement is attributed to an increase in oxygen vacancies due to the presence of Nd. The important thing about this study is that by the HFCVD method, ZnO-Nd films can be obtained easily and with very short times; in addition, some oxide compounds can be obtained individually as initial precursors, which reduces the cost compared to other techniques. Something interesting is that the incorporation of Nd into ZnO by this method has not yet been studied, and depending on the method used, the PL of ZnO with Nd can increase or decrease, and by the HFCVD method the PL of the ZnO film, when Nd is incorporated, increases more than 15 times compared to the ZnO film.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"8 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141107021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0