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Incorporation of Antimony Ions in Heptaisobutyl Polyhedral Oligomeric Silsesquioxanes 锑离子在七异丁基低聚硅氧烷中的掺入
Pub Date : 2023-10-30 DOI: 10.3390/inorganics11110426
Stefano Marchesi, Chiara Bisio, Fabio Carniato, Enrico Boccaleri
The direct incorporation of Sb(V) ions into a polycondensed silsesquioxane network based on heptaisobutyl POSS units (Sb(V)-POSSs) through a corner-capping reaction is reported for the first time in this work. As a reference sample, a completely condensed monomeric Sb(III)-POSS was prepared using a similar synthetic protocol. The chemical properties of both Sb-containing POSSs were investigated with different analytical and spectroscopic techniques. The analyses confirm the success of the corner-capping reaction for both samples and indicate that an Sb(V)-POSS sample is characterized by a heterogenous multimeric arrangement with an irregular organization of POSS cages linked to Sb(V) centers, and has a more complex structure with respect to the well-defined monomeric Sb(III)-POSS.
本文首次报道了Sb(V)离子通过角盖反应直接结合到基于七异丁基POSS单元(Sb(V)-POSSs)的聚缩合硅氧烷网络中。作为参考样品,采用类似的合成方法制备了完全缩合的Sb(III)-POSS单体。用不同的分析和光谱技术研究了两种含sb POSSs的化学性质。分析证实了两种样品的角盖反应的成功,并表明Sb(V)-POSS样品具有异质多聚体排列的特征,与Sb(V)中心连接的POSS笼的不规则组织,并且与定义明确的单体Sb(III)-POSS相比具有更复杂的结构。
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引用次数: 0
Effect of Metal Environment and Immobilization on the Catalytic Activity of a Cu Superoxide Dismutase Mimic 金属环境和固定化对铜超氧化物歧化酶模拟物催化活性的影响
Pub Date : 2023-10-27 DOI: 10.3390/inorganics11110425
Micaela Richezzi, Joaquín Ferreyra, Sharon Signorella, Claudia Palopoli, Gustavo Terrestre, Nora Pellegri, Christelle Hureau, Sandra R. Signorella
The Cu(II)/Cu(I) conversion involves variation in the coordination number and geometry around the metal center. Therefore, the flexibility/rigidity of the ligand plays a critical role in the design of copper superoxide dismutase (SOD) mimics. A 1,3-Bis[(pyridin-2-ylmethyl)(propargyl)amino]propane (pypapn), a flexible ligand with an N4-donor set, was used to prepare [Cu(pypapn)(ClO4)2], a trans-Cu(II) complex whose structure was determined by the X-ray diffraction. In DMF or water, perchlorate anions are exchanged with solvent molecules, affording [Cu(pypan)(solv)2]2+ that catalyzes O2•− dismutation with a second-order rate constant kMcF = 1.26 × 107 M−1 s−1, at pH 7.8. This high activity results from a combination of ligand flexibility, total charge, and labile binding sites, which places [Cu(pypapn)(solv)2]2+ above other mononuclear Cu(II) complexes with more favorable redox potentials. The covalent anchoring of the alkyne group of the complex to azide functionalized mesoporous silica through “click” chemistry resulted in the retention of the SOD activity and improved stability. A dicationic Cu(II)-N4-Schiff base complex encapsulated in mesoporous silica was also tested as an SOD mimic, displaying higher activity than the free complex, although lower than [Cu(pypapn)(solv)2]2+. The robustness of covalently attached or encapsulated doubly charged Cu(II) complexes in a mesoporous matrix appears as a suitable approach for the design of copper-based hybrid catalysts for O2•− dismutation under physiological conditions.
Cu(II)/Cu(I)的转换涉及金属中心周围配位数和几何形状的变化。因此,配体的柔性/刚性在铜超氧化物歧化酶(SOD)模拟物的设计中起着至关重要的作用。以1,3-二[(吡啶-2-甲基)(丙炔基)氨基]丙烷(pypapn)为柔性配体,配体为n4给体,制备了反式Cu(II)配合物[Cu(pypapn)(ClO4)2],其结构通过x射线衍射确定。在DMF或水中,高氯酸盐阴离子与溶剂分子交换,生成[Cu(pypan)(solv)2]2+,在pH为7.8时催化O2•−分解,二级速率常数kMcF = 1.26 × 107 M−1 s−1。这种高活性源于配体灵活性、总电荷和不稳定结合位点的结合,这使得[Cu(pypapn)(solv)2]2+高于其他具有更有利氧化还原电位的单核Cu(II)配合物。通过“点击”化学将配合物的炔基共价锚定在叠氮化介孔二氧化硅上,从而保持了SOD的活性并提高了稳定性。在介孔二氧化硅中包裹的指示Cu(II)-N4-Schiff碱配合物也被测试为SOD模拟物,其活性高于游离配合物,但低于[Cu(pypapn)(solv)2]2+。介孔基质中共价连接或包封双电荷Cu(II)配合物的鲁棒性为生理条件下设计铜基O2•−分解杂化催化剂提供了一种合适的方法。
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引用次数: 0
Parameters Synthesis of Na-Magadiite Materials for Water Treatment and Removal of Basic Blue-41: Properties and Single-Batch Design Adsorber Na-Magadiite水处理及脱除碱性蓝-41材料的合成:性能及单批设计吸附器
Pub Date : 2023-10-26 DOI: 10.3390/inorganics11110423
Abdulaziz M. Alanazi, Hmoud Al Dmour, Saheed A. Popoola, Hicham Oudghiri Hassani, Souad Rakass, Rawan Al-Faze, Fethi Kooli
Na-magadiite materials were prepared from a gel containing a silica source, sodium hydroxide, and water via hydrothermal treatment at different temperatures (130 °C to 170 °C) and periods of time (1 day to 10 days). In this study, four silica sources were selected (fumed silica, colloidal silica, Ludox HS-40%, and Ludox AS-40%). Variable conditions such as sodium hydroxide and water contents were explored at a specific temperature and reaction time. The obtained materials were characterized by using X-ray diffraction (XRD), thermogravimetry differential thermal analysis TG-DTA, scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX), Fourier Transform Infrared spectroscopy (FTIR), solid 29Si magic angle spinning magnetic nuclear resonance (MAS MNR, and nitrogen adsorption isotherms. A pure Na-magadiite phase was obtained from the four silica sources at a synthesis temperature of 150 °C after a period of one to two days with a characteristic basal spacing of 1.54 nm. At a longer reaction time of 3 days and a higher temperature of 170 °C, Na-kenyaite with a basal spacing of 2.01 nm was achieved, in addition to a quartz phase. The content of water or sodium hydroxide in the gel affected the nature of the prepared phases. A cauliflower-like morphology was obtained from colloidal silica sources, while a different morphology was achieved using solid fumed silica. The 29Si solid NMR confirmed the presence of Q3 and Q4 silicon sites in the Na-magadiite materials. The optimal Na-magadiite materials at 150 °C for 2 days were assessed for their ability to remove Basic Blue-41 dye from artificially contaminated aqueous solution. The Langmuir equation was used to estimate the maximum removal capacity. A maximum removal capacity of 219 mg/g was achieved using Na-magadiite prepared from a Ludox-HS40% silica source, and a maximum removal capacity of 167 mg/g was observed for Na-magadiite prepared from fumed silica. Basic Blue-4’s removal percentage was enhanced at basic pH levels (8 to 10) to a maximum of 95%. These materials could be regenerated for seven cycles of reuse with a reduction of 27 to 40% of the original values. Therefore, Na-magadiite materials are promising and efficient removal agents for the removal of Basic Blue-41 from effluents.
以含硅源、氢氧化钠和水的凝胶为原料,在不同温度(130℃~ 170℃)和不同时间(1天~ 10天)下进行水热处理,制备Na-magadiite材料。在本研究中,选择了四种二氧化硅源(气相二氧化硅,胶体二氧化硅,Ludox HS-40%和Ludox AS-40%)。在特定的温度和反应时间下,探索了氢氧化钠和水含量等不同条件。采用x射线衍射(XRD)、热重差热分析TG-DTA、x射线能谱扫描电镜(SEM-EDX)、傅里叶变换红外光谱(FTIR)、固体29Si魔角自旋核磁共振(MAS MNR)和氮吸附等温线对所得材料进行了表征。在合成温度为150℃的条件下,经过1 ~ 2天的时间,从四种硅源中获得了纯Na-magadiite相,其特征基间距为1.54 nm。在较长的反应时间(3天)和较高的反应温度(170℃)下,得到了基间距为2.01 nm的Na-kenyaite,同时还含有石英相。凝胶中水或氢氧化钠的含量影响所制备相的性质。从胶体二氧化硅源获得了花椰菜状的形态,而使用固体气相二氧化硅获得了不同的形态。29Si固体核磁共振证实了Na-magadiite材料中存在Q3和Q4硅位。在150°C下放置2天,评估了Na-magadiite材料从人工污染的水溶液中去除碱性蓝-41染料的能力。用Langmuir方程估计了最大去除能力。Ludox-HS40%二氧化硅源制备的Na-magadiite的最大去除率为219 mg/g,气相二氧化硅源制备的Na-magadiite的最大去除率为167 mg/g。碱性蓝-4在基本pH值(8 ~ 10)下的去除率最高可达95%。这些材料可以再生七个循环再利用,减少27%至40%的原始价值。因此,钠镁辉石材料是一种很有前途的高效脱除碱性蓝-41的材料。
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引用次数: 0
Progress on Noble-Metal-Free Organic–Inorganic Hybrids for Electrochemical Water Oxidation 无贵金属有机-无机杂化物电化学水氧化研究进展
Pub Date : 2023-10-26 DOI: 10.3390/inorganics11110424
Zheng Tan, Lihua Zhang, Tong Wu, Yinbo Zhan, Bowei Zhou, Yilin Dong, Xia Long
Emerging as a new class of advanced functional materials with hierarchical architectures and redox characters, organic–inorganic hybrid materials (OIHs) have been well developed and widely applied in various energy conversion reactions recently. In this review, we focus on the applications and structure–performance relationship of OIHs for electrochemical water oxidation. The general principles of water oxidation will be presented first, followed by the progresses on the applications of OIHs that are classified as metal organic frameworks (MOFs) and their derivates, covalent organic framework (COF)-based hybrids and other OIHs. The roles of organic counterparts on catalytic active centers will be fully discussed and highlighted with typical examples. Finally, the challenges and perspectives assessing this promising hybrid material as an electrocatalyst will be provided.
有机-无机杂化材料作为一类具有层次结构和氧化还原特性的新型高级功能材料,近年来在各种能量转换反应中得到了广泛的发展和应用。本文综述了OIHs在电化学水氧化中的应用及其结构性能关系。本文首先介绍了水氧化的一般原理,然后介绍了ohis的应用进展,并将其分为金属有机骨架(mof)及其衍生物、共价有机骨架(COF)基杂化物和其他ohis。有机对应物对催化活性中心的作用将通过典型的例子进行充分的讨论和强调。最后,提出了评估这种有前途的杂化材料作为电催化剂的挑战和观点。
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引用次数: 0
Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations 无机颗粒物质的理论研究:用大正则蒙特卡罗模拟研究水在NaCl颗粒模型上的吸附
Pub Date : 2023-10-25 DOI: 10.3390/inorganics11110421
Fabio Rizza, Anna Rovaletti, Giorgio Carbone, Toshiko Miyake, Claudio Greco, Ugo Cosentino
Sodium chloride (NaCl) represents the principal component of atmospheric particulates of marine origin. To gain a molecular-level understanding of the adsorption process of water vapor on the NaCl surface, Monte Carlo simulations performed in the Grand Canonical ensemble were carried out, considering the water adsorption at different water pressures on a NaCl(001) surface. The calculated adsorption isotherm shows four different regions, whose coverages correspond to those of the low-, transition-, high-, and pre-solution-coverage regions experimentally observed. Detailed analysis reveals how the structure of the adsorbed water molecules (islands, layer, and multi-layer) changes depending on water pressure, and how their orientation with respect to the surface varies with the distance from the surface. This detailed information further supports the picture coming from previous experimental IR absorption spectroscopy studies.
氯化钠(NaCl)是海洋大气颗粒物的主要成分。为了在分子水平上理解水蒸气在NaCl表面的吸附过程,考虑不同水压在NaCl(001)表面上的吸附,在大正则系综中进行了蒙特卡罗模拟。计算的吸附等温线显示了四个不同的区域,其覆盖范围对应于实验观察到的低覆盖区、过渡覆盖区、高覆盖区和预覆盖区。详细的分析揭示了被吸附的水分子(岛状、层状和多层)的结构如何随着水压的变化而变化,以及它们相对于表面的方向如何随着离表面的距离而变化。这一详细信息进一步支持了先前实验红外吸收光谱研究的结果。
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引用次数: 0
Synthesis and Characterization of a Novel Non-Isolated-Pentagon-Rule Isomer of Th@C76:Th@C1(17418)-C76 Th@C76:Th@C1(17418)-C76新型非分离五角形规则异构体的合成与表征
Pub Date : 2023-10-25 DOI: 10.3390/inorganics11110422
Yunpeng Xia, Yi Shen, Yang-Rong Yao, Qingyu Meng, Ning Chen
A novel Non-Isolated-Pentagon-Rule (non-IPR) isomer of thorium-based endohedral mono-metallofullerenes (mono-EMFs), Th@C1(17418)-C76, was successfully synthesized and characterized using MALDI-TOF mass spectroscopy, single-crystal X-ray diffraction, UV-vis-NIR spectroscopy, and Raman spectroscopy. The molecular structure of this non-IPR isomer was determined unambiguously as Th@C1(17418)-C76 using a single-crystal X-ray diffraction analysis. The crystallographic results further revealed that the optimal Th site resided at the intersection of two adjacent pentagons, similar to that of U@C1(17418)-C76. Additionally, the UV-vis-NIR spectra of Th@C1(17418)-C76 exhibited distinct differences compared to the previously reported U@C1(17418)-C76, highlighting the distinctive electronic structure of actinium-based endohedral metallofullerenes (EMFs). The Raman spectrum of Th@C1(17418)-C76 exhibited similarities to that previously reported for thorium-based EMFs, indicating the analogous strong metal–cage interactions of thorium-based EMFs.
成功合成了一种新型钍基内嵌式单金属富勒烯(mono-EMFs)非隔离五角形(non-IPR)异构体Th@C1(17418)-C76,并利用MALDI-TOF质谱、单晶x射线衍射、UV-vis-NIR光谱和拉曼光谱对其进行了表征。该非ipr异构体的分子结构通过单晶x射线衍射分析确定为Th@C1(17418)-C76。晶体学结果进一步表明,最佳的Th位点位于相邻的两个五边形的交叉处,类似于U@C1(17418)-C76。此外,Th@C1(17418)-C76的紫外-可见-近红外光谱与先前报道的U@C1(17418)-C76有明显差异,突出了锕基内源性金属富勒烯(EMFs)独特的电子结构。Th@C1(17418)-C76的拉曼光谱与先前报道的基于钍的电磁场相似,表明基于钍的电磁场具有类似的强金属笼相互作用。
{"title":"Synthesis and Characterization of a Novel Non-Isolated-Pentagon-Rule Isomer of Th@C76:Th@C1(17418)-C76","authors":"Yunpeng Xia, Yi Shen, Yang-Rong Yao, Qingyu Meng, Ning Chen","doi":"10.3390/inorganics11110422","DOIUrl":"https://doi.org/10.3390/inorganics11110422","url":null,"abstract":"A novel Non-Isolated-Pentagon-Rule (non-IPR) isomer of thorium-based endohedral mono-metallofullerenes (mono-EMFs), Th@C1(17418)-C76, was successfully synthesized and characterized using MALDI-TOF mass spectroscopy, single-crystal X-ray diffraction, UV-vis-NIR spectroscopy, and Raman spectroscopy. The molecular structure of this non-IPR isomer was determined unambiguously as Th@C1(17418)-C76 using a single-crystal X-ray diffraction analysis. The crystallographic results further revealed that the optimal Th site resided at the intersection of two adjacent pentagons, similar to that of U@C1(17418)-C76. Additionally, the UV-vis-NIR spectra of Th@C1(17418)-C76 exhibited distinct differences compared to the previously reported U@C1(17418)-C76, highlighting the distinctive electronic structure of actinium-based endohedral metallofullerenes (EMFs). The Raman spectrum of Th@C1(17418)-C76 exhibited similarities to that previously reported for thorium-based EMFs, indicating the analogous strong metal–cage interactions of thorium-based EMFs.","PeriodicalId":13580,"journal":{"name":"Inorganics (Basel)","volume":"79 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135166701","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
Structural and Photoluminescent Properties of a Novel Terbium Bis(thiocyanato)aurate, Tb[Au(SCN)2]3·6H2O 新型双(硫氰酸酯)金酸铽Tb[Au(SCN)2]3·6H2O的结构和光致发光性质
Pub Date : 2023-10-24 DOI: 10.3390/inorganics11110419
Jared D. Taylor, Richard E. Sykora
The reaction of Tb3+ ions with KAu(SCN)2 results in the formation of the crystalline coordination compound Tb[Au(SCN)2]3·6H2O. Single-crystal X-ray diffraction has been employed to investigate the structural features of this compound. The crystallographic data are as follows (Mo Kα, λ = 0.71073 Å): orthorhombic, Cmcm, a = 12.4907(9) Å, b = 8.5845(6) Å, c = 20.7498(8) Å, V = 3679.72(16) Å3, Z = 4, R1(I > 2(σ)) = 0.0232. This material represents the first known example of a lanthanide dithiocyanatoaurate compound. Au(SCN)2− anions bridge Tb3+ centers in a bidentate fashion to form the [Tb(H2O)4(Au(SCN)2)2]͚+ 1D chains present in the structure. Trimeric Au units in the structure contain short aurophilic bonding interactions with distances of 3.1066(4) Å. The more common O–H‧‧‧O and O–H‧‧‧N H-bonding interactions in the structure are overshadowed by relatively rare O–H‧‧‧S interactions involving the bis(thiocyanato)gold(I) anions. Photoluminescence measurements illustrate that Tb[Au(SCN)2]3·6H2O displays strong Tb3+-based emission, but there is a lack of Au-based emission down to 85 K. Excitation spectra are recorded for the title compound and these measurements demonstrate the presence of a donor–acceptor process within the compound, leading to enhanced Tb3+-based emission.
Tb3+离子与KAu(SCN)2反应生成晶体配位化合物Tb[Au(SCN)2]3·6H2O。用单晶x射线衍射研究了该化合物的结构特征。晶体学数据如下(Mo Kα, λ = 0.71073 Å):正交,Cmcm, a = 12.4907(9) Å, b = 8.5845(6) Å, c = 20.7498(8) Å, V = 3679.72(16) Å3, Z = 4, R1(I >2(σ)) = 0.0232。这种材料代表了已知的镧系二硫氰酸酯化合物的第一个例子。Au(SCN)2−阴离子以双齿方式桥接Tb3+中心,形成结构中存在的[Tb(H2O)4(Au(SCN)2)2] + 1D链。结构中的三聚体Au单元包含距离为3.1066(4)Å的短亲水性键相互作用。结构中较为常见的O - h·O和O - h·N氢键相互作用被相对罕见的涉及双硫氰酸盐金(I)阴离子的O - h·S相互作用所掩盖。光致发光测量表明,Tb[Au(SCN)2]3·6H2O表现出强烈的Tb3+基发射,但在85 K以下缺乏Au基发射。记录了标题化合物的激发光谱,这些测量表明化合物内存在供体-受体过程,导致Tb3+基发射增强。
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引用次数: 0
Antiparasitic Activity of Oxindolimine–Metal Complexes against Chagas Disease 氧吲哚胺-金属配合物对恰加斯病的抗寄生活性
Pub Date : 2023-10-24 DOI: 10.3390/inorganics11110420
Marcelo Cecconi Portes, Grazielle Alves Ribeiro, Gustavo Levendoski Sabino, Ricardo Alexandre Alves De Couto, Leda Quércia Vieira, Maria Júlia Manso Alves, Ana Maria Da Costa Ferreira
Some copper(II) and zinc(II) complexes with oxindolimine ligands were tested regarding their trypanocidal properties. These complexes have already shown good biological activity in the inhibition of tumor cell proliferation, having DNA and mitochondria as main targets, through an oxidative mechanism, and inducing apoptosis. Herein, we demonstrate that they also have significant activity against the infective trypomastigote forms and the intracellular amastigote forms of T. cruzi, modulated by the metal ion as well as by the oxindolimine ligand. Selective indexes (LC50/IC50) determined for both zinc(II) and copper(II) complexes, are higher after 24 or 48 h incubation with trypomastigotes, in comparison to traditional drugs used in clinics, such as benznidazole, and other metal-based compounds previously reported in the literature. Additionally, tests against amastigotes indicated infection index <10% (% of infected macrophages/average number of amastigotes per macrophage), after 24 or 48 h in the presence of zinc(II) (60–80 µM) or analogous copper(II) complexes (10–25 µM). The copper complexes exhibit further oxidative properties, being able to damage DNA, proteins and carbohydrates, in the presence of hydrogen peroxide, with the generation of hydroxyl radicals. This redox reactivity could explain its better performance towards the parasites in relation to the zinc analogs. However, both copper and zinc complexes display good selective indexes, indicating that the influence of the ligand is also crucial, and is probably related to the inhibition of some crucial proteins.
对一些铜(II)和锌(II)配合物与氧吲哚胺配体的杀锥虫性能进行了测试。这些复合物在抑制肿瘤细胞增殖方面已显示出良好的生物活性,以DNA和线粒体为主要靶点,通过氧化机制,诱导细胞凋亡。在这里,我们证明了它们对克氏锥虫的感染型和细胞内型的无马鞭毛虫也有显著的活性,由金属离子和氧吲哚胺配体调节。锌(II)和铜(II)配合物的选择指数(LC50/IC50)在与锥乳糜虫孵育24或48小时后,高于临床使用的传统药物,如苯并硝唑和文献中报道的其他金属基化合物。此外,在锌(II) (60-80 μ M)或类似的铜(II)复合物(10-25 μ M)存在24或48小时后,对无尾线虫的测试表明感染指数为10%(感染巨噬细胞的百分比/每个巨噬细胞的平均无尾线虫数量)。铜配合物表现出进一步的氧化特性,在过氧化氢的存在下,能够破坏DNA、蛋白质和碳水化合物,产生羟基自由基。这种氧化还原反应性可以解释其相对于锌类似物具有更好的抗寄生虫性能。然而,铜和锌配合物都显示出良好的选择性指标,这表明配体的影响也是至关重要的,并且可能与抑制一些关键蛋白有关。
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引用次数: 0
Synthesis, X-ray Structures and Hirshfeld Analysis of Two Novel Thiocyanate-Bridged Ag(I) Coordination Polymers 两种新型硫氰酸盐桥接银(I)配位聚合物的合成、x射线结构和Hirshfeld分析
Pub Date : 2023-10-23 DOI: 10.3390/inorganics11100417
Mezna Saleh Altowyan, Eman M. Fathalla, Jörg H. Albering, Morsy A. M. Abu-Youssef, Taher S. Kassem, Assem Barakat, Matti Haukka, Ahmed M. A. Badr, Saied M. Soliman
Two novel silver(I) coordination polymers, [Ag(4BP)(SCN)]n (1) and {(4BPH)+[Ag(SCN)2]−}n (2) (4BP = 4-benzoyl pyridine), have been synthesized. The two complexes were prepared using almost the same reagents, which were AgNO3, 4BP and NH4SCN. The only difference was the presence of 1:1 (v/v) HNO3 in the synthesis of 2. In the two complexes, the Ag(I) has distorted tetrahedral coordination geometry. The structure of both complexes and the involvement of the thiocyanate anion as a linker between the Ag(I) centers were confirmed using single-crystal X-ray diffraction. 4BP participated as a monodentate ligand in the coordination sphere of complex 1, while in 2 it is found protonated (4BP-H)+ and acts as a counter ion, which balances the charge of the anionic [Ag(SCN)2]− moiety. The thiocyanate anion shows different coordination modes in the two complexes. In complex 1, the thiocyanate anion exhibits a µ1,1,3 bridging mode, which binds three Ag(I) ions to build a boat-like ten-membered ring structure leading to a two-dimensional coordination polymer. In 2, there are mixed µ1,1 and µ1,3 bridging thiocyanate groups, which form the one-dimensional polymeric chain running in the a-direction. Several interactions affected the stability of the crystal structure of the two complexes. These interactions were examined using Hirshfeld surface analysis. The coordination interactions (Ag-S and Ag-N) have a great impact on the stability of the polymeric structure of the two complexes. Additionally, the hydrogen-bonding interactions are crucial in the assembly of these coordination polymers. The O…H (10.7%) and C…H (34.2%) contacts in 1 as well as the N···H (15.3%) and S···H (14.9%) contacts in 2 are the most significant. Moreover, the argentophilic interaction (Ag…Ag = 3.378 Å) and π- π stacking play an important role in the assembly of complex 2.
合成了两种新型银(I)配位聚合物[Ag(4BP)(SCN)]n(1)和{(4BPH)+[Ag(SCN)2]−}n (2) (4BP = 4-苯甲酰基吡啶)。这两种配合物是用几乎相同的试剂制备的,分别是AgNO3、4BP和NH4SCN。唯一的区别是在2的合成中存在1:1 (v/v)的HNO3。在这两种配合物中,Ag(I)具有扭曲的四面体配位几何。用单晶x射线衍射证实了这两种配合物的结构以及硫氰酸盐阴离子作为Ag(I)中心之间的连接剂的参与。4BP作为单齿配体参与配合物1的配位球,而在配合物2中,它被发现是质子化的(4BP- h)+,并作为一个反离子,平衡阴离子[Ag(SCN)2] -部分的电荷。硫氰酸盐阴离子在两种配合物中表现出不同的配位模式。在配合物1中,硫氰酸盐阴离子表现出µ1,1,3桥接模式,与三个Ag(I)离子结合,形成一个船状的十元环结构,从而形成二维配位聚合物。在2中,有混合的µ1,1和µ1,3桥接硫氰酸基团,形成沿a方向运行的一维聚合物链。几种相互作用影响了这两种配合物晶体结构的稳定性。这些相互作用是用赫希菲尔德表面分析来检验的。配位相互作用(Ag-S和Ag-N)对两种配合物的聚合物结构的稳定性有很大影响。此外,氢键相互作用在这些配位聚合物的组装中是至关重要的。1中O·H(10.7%)和C·H(34.2%)接触以及2中N··H(15.3%)和S··H(14.9%)接触最为显著。此外,亲银相互作用(Ag…Ag = 3.378 Å)和π- π堆积在配合物2的组装中起重要作用。
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引用次数: 0
The Synthesis, Crystal Structure, and Magnetic Properties of Mono-Scorpionate Eu(III) Complexes 单蝎酸Eu(III)配合物的合成、晶体结构和磁性能
Pub Date : 2023-10-23 DOI: 10.3390/inorganics11100418
Kira E. Vostrikova, Taisiya S. Sukhikh, Alexander N. Lavrov
Three Eu3+ complexes containing a neutral tripodal ligand possessing a predictable coordination mode have been obtained and studied. The trispyrazolylmethane complexes have an aqua ligand in the coordination sphere, forming both the mononuclear species [Eu(HCPz3)H2O(NO3)3] and the dimer [Eu(HCPz3)H2O(CF3SO3)3]2, having a Chinese lantern structure, whereas the use of the methylated tripod leads to the water-free complex, [Eu(HC(PzMe2)3)(NO3)3]. A qualitative analysis of the magnetic susceptibility of polycrystalline samples demonstrated that the magnetic properties can be described using a simple Van Vleck formula with spin–orbit coupling parameter (λ = 383 ÷ 406 cm−1) close to the values for free Eu3+ ions. The stereochemical analysis of the coordination environment of [Ln(HC(PzMe2)3)(NO3)3] has shown that these complexes can be used as diamagnetic model systems to obtain information on the crystal field effects in the paramagnetic monoradical complexes, [LnRad(NO3)3], since both types of compounds have the same type of coordination polyhedron (symmetry point group D3h) and very close Ln–donor atom distances.
获得并研究了三种含中性三足配体的Eu3+配合物,它们具有可预测的配位模式。三吡唑基甲烷配合物在配位球中有一个水配体,形成单核物质[Eu(HCPz3)H2O(NO3)3]和二聚体[Eu(HCPz3)H2O(CF3SO3)3]2,具有中国灯结构,而使用甲基化的三脚架导致无水配合物[Eu(HC(PzMe2)3)(NO3)3]。对多晶样品磁化率的定性分析表明,其磁性能可以用一个简单的Van Vleck公式来描述,其自旋-轨道耦合参数(λ = 383 ÷ 406 cm−1)接近自由Eu3+离子的值。对[Ln(HC(PzMe2)3)(NO3)3]配位环境的立体化学分析表明,由于两类化合物具有相同类型的配位多面体(对称点群D3h)和非常接近的给体原子距离,这些配合物可以作为反磁模型体系来获得顺磁单自由基配合物[LnRad(NO3)3]中的晶体场效应信息。
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Inorganics (Basel)
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