Inorganica Chimica Acta最新文献_第2页

Role of non-covalent interactions in the supramolecular architectures of Co(II), Cu(II), Zn(II), and Cd (II) based complexes with heterofunctional ligand (2-amino, 5-nitrobenzoic acid): Comparative experimental and Hirshfeld surface calculations 非共价相互作用在 Co(II)、Cu(II)、Zn(II) 和 Cd (II) 与杂功能配体（2-氨基，5-硝基苯甲酸）的超分子结构中的作用：实验与希尔施菲尔德表面计算的比较

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-10-10 DOI: 10.1016/j.ica.2024.122406

Four novel monomeric metal complexes based on heterofunctional ligand (2-amino, 5-nitro benzoic acid (L1H)), namely {[Co(L1)₂.(H₂O)₄].4H₂O} (I), [Cu(L1)₂.(H₂O)₂] (II), [Zn(L1)₂.(H₂O)₂] (III), and [Cd(L1)₂.(H₂O)₂] (IV), have been synthesized under hydrothermal conditions. The crystal structures of monomeric complexes have been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analyses, Infrared (IR) spectra, and thermogravimetric analysis (TGA). Among all these complexes, hydrogen bonding is the most important part in crystal structure explanation, along with the coordination mode of binding. All these complexes are stabilized collectively by covalent, and intermolecular hydrogen bonding interactions. The results demonstrated that the coordinated and lattice water molecules are useful for the stabilization of crystal structure. Focusing on this organic ligand (L1H), which has carboxylate, nitro, and amino functional groups that are exclusively able to form dative bonds as well as H-bonds in such a way that the hydrogen-bonding arrays can control 1D, 2D, and 3D structures. The Hirshfeld surface calculations revealed that the closest contacts of the complexes are dominated by H···H, H···O, N···H, CH···π and π···π (CC) interactions. The complexation of L1H with transition metals leads to the decrease of O···H, CH···π, and π···π interactions while increasing HH, and CO contacts.

在水热条件下合成了四种基于杂功能配体（2-氨基、5-硝基苯甲酸（L1H））的新型单体金属配合物，即{[Co(L1)2.(H2O)4].4H2O} (I)、[Cu(L1)2.(H2O)2] (II)、[Zn(L1)2.(H2O)2] (III)和[Cd(L1)2.(H2O)2] (IV)。通过单晶 X 射线衍射分析确定了单体配合物的晶体结构，并通过元素分析、红外光谱和热重分析进一步对其进行了表征。在所有这些复合物中，氢键和配位结合模式是晶体结构解释中最重要的部分。所有这些复合物都是通过共价和分子间氢键相互作用共同稳定的。研究结果表明，配位水分子和晶格水分子有助于稳定晶体结构。这种有机配体（L1H）具有羧基、硝基和氨基官能团，它们不仅能形成配位键，还能形成氢键，因此氢键阵列能控制一维、二维和三维结构。Hirshfeld 表面计算显示，复合物的最密切接触主要是 H--H、H--O、N--H、CH--π 和 π--π（CC）相互作用。L1H 与过渡金属的络合导致 O--H、CH--π 和 π---π 相互作用的减少，而 HH 和 CO 接触的增加。

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Recent advances in electrochemical biosensors for the detection of pathogens, diseases biomarkers, and heavy metal ions 用于检测病原体、疾病生物标记物和重金属离子的电化学生物传感器的最新进展

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-10-09 DOI: 10.1016/j.ica.2024.122403

The excessive usage of chemicals has resulted in environmental pollution worldwide leading to several health issues. The continuous rise in multidrug-resistance (MDR) pathogens is further challenging global health. The detection of these harmful chemicals, pathogens, and disease biomarkers is essential to combat these challenges. In this review, we describe different electrochemical biosensors to detect pathogens, disease biomarkers, and heavy metal ions (HMIs). The review has been devised in three parts. The first part involves discussion of different types of electrochemical biosensors for detecting MDR pathogens along with their mechanism of detection. The second part involves detection and monitoring of diabetes mellitus, cancer, and neurodegenerative diseases. The third part sheds light on the detection of heavy metal ions and monitoring of the environment. This review article has covered the literature based on different types of electrochemical biosensor, their working principles, mechanisms, and applications in detection of disease biomarkers, pathogens, and HMIs from 2017 to 2023.

化学品的过度使用造成了全球范围内的环境污染，导致了多种健康问题。多重耐药性（MDR）病原体的不断增加进一步挑战着全球健康。检测这些有害化学物质、病原体和疾病生物标志物对于应对这些挑战至关重要。在本综述中，我们介绍了用于检测病原体、疾病生物标志物和重金属离子 (HMI) 的各种电化学生物传感器。综述分为三个部分。第一部分讨论了用于检测 MDR 病原体的不同类型的电化学生物传感器及其检测机制。第二部分涉及糖尿病、癌症和神经退行性疾病的检测和监测。第三部分阐述了重金属离子的检测和环境监测。这篇综述文章涵盖了从 2017 年到 2023 年基于不同类型电化学生物传感器、其工作原理、机制以及在疾病生物标志物、病原体和 HMIs 检测中的应用的文献。

引用次数: 0

Novel Nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, crystal structure, DFTstudies and anticancer activities 新型非对称苯并咪唑盐及其 N-杂环碳银配合物：合成、晶体结构、DFT 研究和抗癌活性

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-10-09 DOI: 10.1016/j.ica.2024.122398

Due to the success of Ag-NHCs in biological applications, interest in the synthesis and applications of such compounds is increasing rapidly. Therefore, in this study, preparation and structural definition of silver(I)–NHC complexes were accomplished. These complexes were synthesized by combining a metal source, Ag₂O, with imidazolium salts in dichloromethane. A comprehensive characterization process was carried out for both the ligands and their resulting complexes. This involved utilizing various analytical techniques, such as elemental analysis, LC-MS, FTIR and NMR spectroscopy. Further, structure of the 3 h complex was determined by X-ray crystallography. A single-crystal of 3 h shows that coordination geometry is a slightly distorted linear coordination geometry around the silver(I) center. Furthermore, our combined experimental and theoretical approach provided insights into the crystal structure, coordination geometry, and intermolecular interactions stabilizing the complex’s lattice. Density functional theory (DFT) optimization revealed its geometry, while time-dependent DFT (TD-DFT) calculations shed light on its optical properties. Furthemore the newly synthesized ligands and silver(I) complexes were evaluated for their in vitro anticancer activity against three human cancer cell lines including hepatocellular carcinoma (HePG2), lung adenocarcinoma (A549) and breast adenocarcinoma (MCF7). Most of the newly synthesized silver(I) complexes exhibited better activity than the ligands, and the results have been compared with Cisplatin as a reference drug.

由于 Ag-NHC 在生物应用方面的成功，人们对此类化合物的合成和应用的兴趣正在迅速增长。因此，本研究完成了银（I）-NHC 复合物的制备和结构定义。这些配合物是在二氯甲烷中将金属源 Ag2O 与咪唑盐结合合成的。研究人员对配体及其复合物进行了全面的表征。这包括利用各种分析技术，如元素分析、LC-MS、傅立叶变换红外光谱和核磁共振光谱。此外，还通过 X 射线晶体学确定了 3 h 复合物的结构。3 h 的单晶显示，配位几何是围绕银（I）中心的略微扭曲的线性配位几何。此外，我们通过实验和理论相结合的方法，深入了解了晶体结构、配位几何以及稳定该复合物晶格的分子间相互作用。密度泛函理论（DFT）优化揭示了其几何结构，而随时间变化的 DFT（TD-DFT）计算则阐明了其光学性质。此外，还对新合成的配体和银（I）配合物进行了体外抗癌活性评估，其抗癌活性主要针对三种人类癌细胞系，包括肝癌（HePG2）、肺腺癌（A549）和乳腺癌（MCF7）。大多数新合成的银（I）配合物都表现出比配体更好的活性，其结果已与作为参考药物的顺铂进行了比较。

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引用次数: 0

Platinum(II) triphenylphosphane and triphenylarsane complexes help overcome resistance against cisplatinum resistant cancer cell lines 铂（II）三苯基膦和三苯基胂配合物有助于克服耐顺铂癌细胞株的抗药性

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-10-05 DOI: 10.1016/j.ica.2024.122396

In the field of anticancer metal complexes many efforts are continuously devoted to overcome resistance phenomena. Within thousands of new complexes proposed each year as potential metallodrugs, compounds showing modes of action other than that of cisplatin appear promising. This minireview reports about the class of triphenylphosphane complexes of platinum(II), describing their synthesis, antiproliferative properties and modes of action, with a special focus on the possibility of overcoming resistance phenomena.

在抗癌金属复合物领域，人们一直致力于克服抗药性现象。每年都有数以千计的新络合物被提出作为潜在的金属药物，其中一些化合物显示出顺铂以外的其他作用模式，似乎很有前途。这篇微型综述报告了铂(II)的三苯基膦络合物类别，介绍了它们的合成、抗增殖特性和作用模式，并特别关注克服抗药性现象的可能性。

引用次数: 0

Silver(I) and gold(III) complexes with miconazole: The influence of the metal ion on the antimicrobial activity of the coordinated azole 银（I）和金（III）与咪康唑的配合物：金属离子对配位唑抗菌活性的影响

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-10-05 DOI: 10.1016/j.ica.2024.122393

To develop a new antimicrobial agent, we used the clinically approved antifungal azole, miconazole (mcz), as a ligand for the synthesis of silver(I) and gold(III) complexes. The new complexes [Ag(NO₃-O)(mcz-N)₂] (1) and [AuCl₃(mcz-N)] (2) were synthesized and characterized by ¹H NMR, IR and UV–Vis spectroscopy and mass spectrometry, while the crystal structure of 1 was determined by single-crystal X-ray diffraction analysis. From the results obtained, it can be concluded that in both complexes, mcz is monodentately coordinated to the silver(I) and gold(III) ions through the imidazole nitrogen atom N3. In the solid state, complex 1 contains two mcz ligands and monodentately coordinated nitrate in the third position, while in the case of 2 gold(III) ion is coordinated by one mcz and three chlorido ligands, resulting in the expected square-planar arrangement around the metal center. DFT and TDDFT calculations were employed to elucidate the electronic structures and thermodynamic stability of the synthesized complexes in solution to complement the experimental findings. The coordination of mcz to silver(I) and gold(III) ions leads to an enhancement of its activity against Gram-negative Escherichia coli and Pseudomonas aeruginosa strains, while against the panel of Staphylococcus aureus and Candida species, only 2 shows improved activity compared to mcz. Both complexes 1 and 2 were tested in vitro for their antimycobacterial activity against the strain Mycobacterium tuberculosis H37Rv and showed good growth inhibition with minimum inhibitory concentration (MIC) values of 3.12 and 8.69 μM, respectively, with complex 1 being twice effective as mcz (MIC = 7.50 μM). Complex 2 significantly reduced the production of pyocyanin, a virulence factor in P. aeruginosa controlled by quorum sensing, while this effect was not observed for 1.

为了开发一种新的抗菌剂，我们以临床上认可的抗真菌唑类药物咪康唑（mcz）为配体，合成了银（I）和金（III）配合物。我们合成了新的配合物[Ag(NO3-O)(mcz-N)2]（1）和[AuCl3(mcz-N)]（2），并用 1H NMR、IR、UV-Vis 光谱和质谱进行了表征，同时用单晶 X 射线衍射分析确定了 1 的晶体结构。从所得结果可以得出结论：在这两种配合物中，mcz 通过咪唑氮原子 N3 与银（I）和金（III）离子单价配位。在固态下，配合物 1 包含两个 mcz 配体和位于第三个位置的单价配位的硝酸盐，而在配合物 2 中，金（III）离子由一个 mcz 和三个氯配体配位，从而在金属中心周围形成了预期的方平面布置。为了补充实验结果，我们采用了 DFT 和 TDDFT 计算方法来阐明合成配合物在溶液中的电子结构和热力学稳定性。mcz 与银（I）和金（III）离子的配位增强了其对革兰氏阴性大肠杆菌和绿脓杆菌的活性，而与 mcz 相比，只有 2 对金黄色葡萄球菌和白色念珠菌的活性有所提高。复合物 1 和 2 对结核分枝杆菌 H37Rv 的抗霉菌活性进行了体外测试，结果显示出良好的生长抑制作用，最低抑制浓度 (MIC) 值分别为 3.12 和 8.69 μM，其中复合物 1 的效果是 mcz 的两倍（MIC = 7.50 μM）。复合物 2 能明显降低铜绿假单胞菌通过法定人数感应控制的毒力因子--焦花青素的产生，而复合物 1 则没有这种效果。

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引用次数: 0

Heteronuclear cadmium(II)/cobalt(III) cyanide coordination polymers with 1-methylimidazole and 1-ethylimidazole ligands: synthesis, characterization and catalytic activities 具有 1-甲基咪唑和 1-乙基咪唑配体的异核氰化镉（II）/钴（III）配位聚合物：合成、表征和催化活性

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-10-02 DOI: 10.1016/j.ica.2024.122400

Two new heteronuclear Cd(II)/Co(III) compounds, {[Cd(1-meim)₃Cd_0.5(1-meim)Co(μ-CN)₄(CN)₂]}_n (1) and {[Cd(1-etim)₃Cd_0.5(1-etim)₂Co(μ-CN)₃(CN)₃]⋅H₂O}_n (2) (1-meim: 1-methylimidazole, 1-etim = 1-ethylimidazole), have been synthesized and characterized using elemental analysis, FT-IR and Raman spectroscopy, single-crystal X-ray diffraction techniques. The single crystal X-ray study shows that the compound 1 exhibited a 1D double chain structure and is further linked into 3D supramolecular architectures through CH⋅⋅⋅N and π⋅⋅⋅π interactions. Whereas the compound 2 displayed 2D network which is extended into a 3D supramolecular framework by OH⋅⋅⋅N hydrogen bonds and CH∙∙∙π interactions. In 1 and 2, each Co(III) ion is coordinated by six carbon atoms from cyanide ligands, thus showing an octahedral coordination geometry. Cd1 and Cd2 ions exhibited two different geometries, distorted trigonal bipyramidal and octahedral. Furthermore, phase purities, catalytic and thermal properties were investigated.

两种新的异核镉(II)/钴(III)化合物，{[Cd(1-meim)3Cd0.5(1-meim)Co(μ-CN)4(CN)2]}n (1) 和 {[Cd(1-etim)3Cd0.5(1-etim)2Co(μ-CN)3(CN)3]⋅H2O}n（2）（1-meim：1-甲基咪唑，1-etim = 1-乙基咪唑）的合成，并利用元素分析、傅立叶变换红外光谱和拉曼光谱、单晶 X 射线衍射技术对其进行了表征。单晶 X 射线研究表明，化合物 1 呈一维双链结构，并通过 CH⋅⋅N 和 π⋅⋅π 相互作用进一步连接成三维超分子结构。而化合物 2 显示出二维网络，并通过 OH⋅⋅N 氢键和 CH∙∙∙π 相互作用扩展成三维超分子框架。在 1 和 2 中，每个 Co(III)离子都由来自氰化物配体的六个碳原子配位，因此呈现出八面体配位几何。Cd1 和 Cd2 离子则呈现出两种不同的几何形状，分别是畸变三叉双锥体和八面体。此外，还对相纯度、催化和热性能进行了研究。

{"title":"Heteronuclear cadmium(II)/cobalt(III) cyanide coordination polymers with 1-methylimidazole and 1-ethylimidazole ligands: synthesis, characterization and catalytic activities","authors":"","doi":"10.1016/j.ica.2024.122400","DOIUrl":"10.1016/j.ica.2024.122400","url":null,"abstract":"<div><div>Two new heteronuclear Cd(II)/Co(III) compounds, {[Cd(1-meim)3Cd0.5(1-meim)Co(μ-CN)4(CN)2]}n (1) and {[Cd(1-etim)3Cd0.5(1-etim)2Co(μ-CN)3(CN)3]⋅H2O}n (2) (1-meim: 1-methylimidazole, 1-etim = 1-ethylimidazole), have been synthesized and characterized using elemental analysis, FT-IR and Raman spectroscopy, single-crystal X-ray diffraction techniques. The single crystal X-ray study shows that the compound 1 exhibited a 1D double chain structure and is further linked into 3D supramolecular architectures through C<img>H⋅⋅⋅N and π⋅⋅⋅π interactions. Whereas the compound 2 displayed 2D network which is extended into a 3D supramolecular framework by O<img>H⋅⋅⋅N hydrogen bonds and C<img>H∙∙∙π interactions. In 1 and 2, each Co(III) ion is coordinated by six carbon atoms from cyanide ligands, thus showing an octahedral coordination geometry. Cd1 and Cd2 ions exhibited two different geometries, distorted trigonal bipyramidal and octahedral. Furthermore, phase purities, catalytic and thermal properties were investigated.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142422564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Iron-based bimetallic oxide carbon composites with superior lithium storage capabilities serve as anode in lithium-ion batteries 铁基双金属氧化物碳复合材料具有卓越的锂存储能力，可用作锂离子电池的负极

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-10-01 DOI: 10.1016/j.ica.2024.122399

Transition metal oxides (TMOs) have emerged as highly promising electrode materials for lithium-ion batteries (LIBs) owing to their versatile valence states and distinctive morphological attributes. Bimetallic oxides, in particular, exhibit the ability to mitigate the volume expansion associated with lithium alloying and de-alloying processes. Despite these advantages, metal oxides often suffer from drawbacks such as poor conductivity, limited cycle stability, and a propensity for lithiation. Addressing the challenges of low electronic conductivity, significant volume expansion, and inadequate uniformity, we synthesized two bimetallic oxide-based carbon composites via a “one-pot” solvothermal approach: ZnFe₂O₄@C and MnFe₂O₄@C. These composites are enveloped in a carbon shell derived from anhydrous ethanol. Notably, the specific discharge capacities of ZnFe₂O₄@C and MnFe₂O₄@C surpass those of their respective single metal oxide counterparts. Following nearly 300 cycles of charge and discharge operations at a current density of 100 mA g⁻¹, ZnFe₂O₄@C exhibited a specific discharge capacity of 1528 mAh g⁻¹, while MnFe₂O₄@C demonstrated a capacity of 1283 mAh g⁻¹. The synthesis method offers simplicity, high yield, and uniform morphology, making it a promising avenue for enhancing the performance of LIBs electrode materials.

过渡金属氧化物（TMOs）因其多价态和独特的形态属性，已成为极具潜力的锂离子电池（LIBs）电极材料。尤其是双金属氧化物，能够缓解与锂合金化和去合金化过程相关的体积膨胀。尽管具有这些优点，金属氧化物通常仍存在一些缺点，如导电性差、循环稳定性有限以及容易锂化。为了解决电子导电率低、体积膨胀大和均匀性不足等难题，我们通过 "一锅 "溶热法合成了两种基于双金属氧化物的碳复合材料：ZnFe2O4@C 和 MnFe2O4@C。这些复合材料被包裹在由无水乙醇提取的碳壳中。值得注意的是，ZnFe2O4@C 和 MnFe2O4@C 的比放电容量超过了各自的单一金属氧化物。在电流密度为 100 mA g-1 的条件下进行近 300 次充放电操作后，ZnFe2O4@C 的特定放电容量为 1528 mAh g-1，而 MnFe2O4@C 的容量为 1283 mAh g-1。该合成方法简单、产率高、形貌均匀，是提高 LIBs 电极材料性能的一个很有前景的途径。

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引用次数: 0

Transition metal complexes of benzimidazole-based ligands: Synthesis, characterization, biological, and catecholase activities 苯并咪唑配体的过渡金属配合物：合成、表征、生物和儿茶酚酶活性

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-09-29 DOI: 10.1016/j.ica.2024.122392

Heterocyclic ligands 5a and 5b and their metal complexes (1–10) and (11–20) respectively, were synthesized and characterized by mass spectrometry, FT-IR, ESR, ¹H, ¹³C NMR and UV–visible spectroscopy. In vitro antifungal activity of the heterocyclic analogs 5a, 5b and metal complexes (1–20) was evaluated against the fungal strains: Candida albicans, Candida glabrata, and Candida tropicalis., The results showed that Fe(III) 2 and Co(II) complex 13 display considerable antifungal activity with MIC values of 350, 375 and 435 μg/mL and 450, 455, and 455 μg/mL against C. albicans, C. glabrata, and C. tropicalis, respectively. Promising 5a, 5b, Fe(III) 2, and Co(II) complex 13 show groove binding mode with Ct-DNA, which has been confirmed by several techniques, including UV–visible, fluorescence spectroscopy, and cyclic voltammetry. PDB ID: 1BNA was used for the molecular docking investigation of the heterocyclic analogs 5a and 5b. The active Fe(III) complex 2 and Co(II) complex 13 are effectively catalyzed for the oxidation of catechol in acetonitrile to its corresponding quinone with turnover number 5.44 × 10⁴ and 9.78 × 10⁴ h⁻¹, respectively with first order that follow Michaelis-Menten enzymatic kinetics. The pharmacokinetics properties of the all compounds showed good oral bioavailability. Antioxidant potential of ligands 5a, 5b, Fe(III) 2 and Co(II) complex 13 was further approximated through DPPH free radical and H₂O₂ with remarkable antioxidant activity.

分别合成了杂环配体 5a 和 5b，以及它们的金属配合物 (1-10) 和 (11-20)，并通过质谱、傅立叶变换红外光谱、电子能谱、1H、13C NMR 和紫外可见光谱对其进行了表征。评估了杂环类似物 5a、5b 和金属配合物（1-20）对真菌菌株的体外抗真菌活性：结果表明，Fe(III) 2 和 Co(II) 复合物 13 具有相当高的抗真菌活性，对白色念珠菌、白色念珠菌和热带念珠菌的 MIC 值分别为 350、375 和 435 μg/mL 以及 450、455 和 455 μg/mL。前景看好的 5a、5b、Fe(III) 2 和 Co(II) 复合物 13 显示出与 Ct-DNA 的沟槽结合模式，这已通过紫外-可见光、荧光光谱和循环伏安法等多种技术得到证实。杂环类似物 5a 和 5b 的分子对接研究使用了 PDB ID：1BNA。活性铁（III）络合物 2 和钴（II）络合物 13 能有效地催化乙腈中的邻苯二酚氧化成相应的醌类化合物，其周转次数分别为 5.44 × 104 和 9.78 × 104 h-1，均为一阶，遵循 Michaelis-Menten 酶动力学。所有化合物的药代动力学特性都显示出良好的口服生物利用度。配体 5a、5b、Fe(III) 2 和 Co(II) 复合物 13 的抗氧化潜力通过 DPPH 自由基和 H2O2 得到了进一步的近似值，具有显著的抗氧化活性。

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引用次数: 0

Experimental and theoretical study on the enhanced antifungal activities of tebuconazole after complexation with two zinc salts 关于增强戊唑醇与两种锌盐络合后抗真菌活性的实验和理论研究

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-09-27 DOI: 10.1016/j.ica.2024.122397

The frequent use of 1,2,4-triazole fungicide tebuconazole has led to serious resistance and environmental pollution. The synthesis of its metal complexes can not only enhance its activity but also solve the problems of resistance and residues. Two Zn(II) complexes of tebuconazole have been synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. Crystal structures of the title complexes show that in complex 1, Zn(II) forms coordination bonds with four tebuconazole ligands and is additionally coordinated by two NO₃⁻ ions. In contrast, complex 2 involves the coordination of Zn(II) with two tebuconazole ligands and two CH₃COO⁻ ions. In addition, both the Zn(II) complexes exhibit stronger antifungal activities against four tested plant fungal pathogens than their ligand. Notably, complex 2 exhibits greater antifungal activity than complex 1 because of the different proportions of zinc salt to tebuconazole. Synergistic actions and DFT (the density functional theory) results supported the experimental antifungal results for enhancement in the activities of the complexes.

1,2,4-三唑类杀菌剂戊唑醇的频繁使用导致了严重的抗药性和环境污染。合成其金属配合物不仅能提高其活性，还能解决抗药性和残留问题。本研究合成了戊唑醇的两种锌（II）配合物，并通过元素分析、红外光谱和单晶 X 射线衍射对其进行了表征。标题配合物的晶体结构显示，在配合物 1 中，锌（II）与四个戊唑醇配体形成配位键，另外还与两个 NO3 离子配位。相反，复合物 2 中的锌(II)与两个戊唑配体和两个 CH3COO- 离子配位。此外，这两种锌（II）配合物对四种受测植物真菌病原体的抗真菌活性均强于其配体。值得注意的是，由于锌盐与戊唑醇的比例不同，复合物 2 比复合物 1 表现出更强的抗真菌活性。协同作用和 DFT（密度泛函理论）结果都支持实验结果，表明复合物的抗真菌活性得到了增强。

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引用次数: 0

Molecular hydride carbonyl clusters and nanoclusters 分子氢化物羰基团簇和纳米团簇

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta

Pub Date : 2024-09-26 DOI: 10.1016/j.ica.2024.122394

This minireview outlines the actual status of the chemistry of hydride metal carbonyl clusters (MCCs) by means of pertinent examples, without being comprehensive. After a brief introduction to the topic, the major synthetic routes for the introduction of hydride ligands in MCCs are described, with particular focus on the different typologies of reagents that can be employed. The structures of hydride MCCs and the different coordination modes of hydride ligands are, then presented, based on single-crystal X-ray and neutron diffraction data available. Some general considerations on ¹H NMR studies of hydride MCCs are described, including fluxionality and the problems of detecting hydrides in larger MCCs. Moreover, electrochemical studies of hydride MCCs are summarized, focusing on electrochemistry as an indirect tool for determining the hydride nature of large MCCs, and tuning the redox potentials of MCCs by protonation/deprotonation reactions. Applications of hydride MCCs in catalysis and electrocatalysis are only briefly described at the end of this minireview, since this topic has been recently reviewed.

这篇微型综述通过相关实例概述了氢化物金属羰基簇（MCC）化学的实际状况，但并不全面。在简要介绍了这一主题之后，介绍了在 MCC 中引入氢化物配体的主要合成路线，尤其侧重于可采用的不同类型试剂。然后，根据现有的单晶 X 射线和中子衍射数据，介绍了氢化物 MCC 的结构和氢化物配体的不同配位模式。介绍了氢化物 MCC 的 1H NMR 研究的一些一般考虑因素，包括通量和在较大 MCC 中检测氢化物的问题。此外，还总结了氢化物 MCC 的电化学研究，重点介绍了电化学作为一种间接工具来确定大型 MCC 的氢化物性质，以及通过质子化/去质子化反应来调整 MCC 的氧化还原电位。氢化物催化还原催化剂在催化和电催化中的应用仅在本小视图的最后作了简要介绍，因为这一主题最近已被综述过。

引用次数: 0