Inorganica Chimica Acta最新文献

{"title":"A new synthetic method of [Ru(2,2′:6′,2″-terpyridine)(2,2′-bipyridine)Cl]+ complexes using cis-[Ru(2,2′:6′,2″-terpyridine)(NCCH3)2Cl]+ as an intermediate and comparison to a method using [Ru(benzene)(2,2′-bipyridine)Cl]+ intermediates","authors":"Stephen J. Tereniak,&nbsp;Benjamin J. Butler","doi":"10.1016/j.ica.2025.122892","DOIUrl":"10.1016/j.ica.2025.122892","url":null,"abstract":"<div><div>A new method of synthesizing [Ru(terpy)(bpy)Cl]⁺ (terpy = 2,2′:6′,2″-terpyridine, bpy = 2,2′-bipyridine) complexes using the starting material <em>cis</em>-[Ru(terpy)(NCCH₃)₂Cl](PF₆) is reported. The yields of four derivatives ([Ru(terpy)(NN)Cl](PF₆): NN = bpy, <strong>1</strong>; 4,4′-(MeO)₂bpy, <strong>2</strong>; 4,4′-(CF₃)₂bpy, <strong>3</strong>; 2,2′-biquinoline, <strong>4</strong>) with this method range from 58 to 94 % and are similar to or greater than a known reaction in which the starting material is [Ru(benzene)(NN)Cl](PF₆). However, the use of <em>cis</em>-[Ru(terpy)(NCCH₃)₂Cl](PF₆) results in lower levels of homoleptic Ru byproducts in the synthesis of <strong>1</strong> as compared to the use of [Ru(benzene)(bpy)Cl](PF₆) as determined by ¹H NMR spectroscopy. Additionally, a high-purity and gram-scale synthesis of <em>cis</em>-[Ru(terpy)(NCCH₃)₂Cl](PF₆) that does not use column chromatography is reported, in contrast to the original synthesis disclosed in the literature.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122892"},"PeriodicalIF":3.2,"publicationDate":"2025-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106878","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}

{"title":"Supramolecular assemblies in mononuclear Zn(II) and dinuclear Co(II) coordination compounds involving pyridines and methyl benzoates: Antiproliferative evaluation and theoretical studies","authors":"Subham Banik ,&nbsp;Kamal K. Dutta ,&nbsp;Rosa M. Gomila ,&nbsp;Antonio Frontera ,&nbsp;Miquel Barcelo-Oliver ,&nbsp;Akalesh K. Verma ,&nbsp;Diksha Dutta ,&nbsp;Manjit K. Bhattacharyya","doi":"10.1016/j.ica.2025.122902","DOIUrl":"10.1016/j.ica.2025.122902","url":null,"abstract":"<div><div>Two new metal-organic coordination compounds of Zn(II) and Co(II) viz. [Zn(3-CNpy)₂(H₂O)₄](4-Mebz)₂ (<strong>1</strong>)and [Co₂(<em>μ</em>-H₂O)(py)₄(<em>μ</em>-2-Mebz)₂(2-Mebz)₂] (<strong>2</strong>) (3-CNpy = 3-cyanopyridine, 4-Mebz = 4-methylbenzoate, 2-Mebz = 2-methylbenzoate, py = pyridine) have been synthesized and characterized using single crystal X-ray study, elemental analysis, FT-IR, electronic spectroscopy and thermogravimetric analysis (TGA). Compound <strong>1</strong> crystallizes as a mononuclear Zn(II) complex, whereas compound <strong>2</strong> is a water and <em>2-Mebz</em> bridged dinuclear coordination compound of Co(II). Crystal structure analysis of compound <strong>1</strong> highlights the presence of aromatic π stacking, π–π(CN) and O⋯O dichalcogen bonding interactions along with interesting charge-assisted hydrogen bonding interactions which together stabilize the layered assembly of the compound. Again, antiparallel π-stacking combined with C<img>H⋯π and C<img>H⋯O hydrogen bonding interactions stabilize the crystal packing of compound <strong>2</strong>. To characterize and rationalize these interactions, we utilized various computational tools, including DFT, MEP surface calculations, QTAIM analysis and NCIplot. Theoretical studies confirm the existence of structure-directing π–π(CN), π-stacking and H-bonding interactions involving strong O<img>H⋯O contacts (−42.4 kcal/mol) in <strong>1</strong>. Significantly negative dimerization energies (−29.0 kcal/mol) were obtained for <strong>2</strong>. The in vitro antiproliferative effects of compounds <strong>1</strong> and <strong>2</strong> were assessed on Dalton's lymphoma (DL) malignant cancer cell lines and normal PBMC cells using MTT, Trypan blue and eosin staining assays, demonstrating higher cytoxicity of compound <strong>2</strong> than compound <strong>1</strong>. The IC₅₀ values (DL) obtained for compounds <strong>1</strong> and <strong>2</strong> were 62.7<em>μ</em>Μ and 22.7<em>μ</em>Μ respectively. Molecular Docking studies of the compounds with antiapoptotic proteins showed that compound <strong>2</strong> interacted more effectively [binding score: −93.18 kcal/mol⁻¹ (MCL-1)] than compound <strong>1</strong> [binding score: 67.61 kal/mol⁻¹ (MCL-1)].</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122902"},"PeriodicalIF":3.2,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020498","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}

{"title":"Self-assembly of molecular magnesium methanesulfonates into hydrogen-bonded strands and layered networks","authors":"Aishwarya Chauhan,&nbsp;Priyanka Chauhan,&nbsp;Ravi Shankar","doi":"10.1016/j.ica.2025.122890","DOIUrl":"10.1016/j.ica.2025.122890","url":null,"abstract":"<div><div>The study describes the synthesis and structural features of new hydrogen bonded supramolecular assemblies of the salt [H₂bix][Mg(SO₃Me)₄(H₂O)₂] (<strong>1</strong>) and salt cocrystals, [Mg(SO₃Me)₂(H₂O)₄][H₂bpe·2SO₃Me], denoted as <strong>2</strong>·H₂bpe·2SO₃Me (<strong>2a</strong>); <strong>2</strong>·Me₂bpe·2SO₃Me (<strong>2b</strong>) and <strong>2</strong>·MV·2SO₃Me (<strong>2c</strong>) [bix = 1,4-bis(imidazole-1-ylmethyl)benzene, bpe = 1,2-bis(4-pyridyl)ethane, MV = 1,1′-dimethyl 4,4′-bipyridinium]. X-ray crystallographic study reveals that the octahedral complex anion in <strong>1</strong> involves coordinated sulfonate and <em>trans</em>-aqua ligands in intermolecular O-H⋯O hydrogen bonding to afford a layered assembly, while the interaction between the constituent elements in <strong>2a-2c</strong> results in one-dimensional strands. The spatial expanse in these frameworks accommodate the organic cations with distinct conformational features (<em>gauche</em> and <em>trans</em>). The integration of methylviologen in <strong>2c</strong> endows the framework with photochromic property in the solid state, as evident by a visual colour change from white to blue upon illumination with 100-watt Hg lamp. The phenomenon is attributed to the formation of methylviologen radical cation (MV^•+) and validated by EPR and UV–vis spectroscopy. Treatment of <strong>2c</strong> with one equivalent of hydrazine hydrate under ambient conditions gave [Mg₂(NH₂NHCOO)₄(H₂O)₂]·2H₂O (<strong>3</strong>). The formation of <strong>3</strong> is viewed as resulting from displacement of sulfonate from the precursor complex by <em>in situ</em> formed hydrazido carbonate anion, [N₂H₃CO₂]⁻ in the presence of atmospheric CO₂.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122890"},"PeriodicalIF":3.2,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145027151","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}

{"title":"Synthesis, structural insights, antimicrobial potency, and theoretical studies of Cu(II), Ni(II), and Cd(II) complexes derived from Coumarin-based 1,2,4-Triazine","authors":"Mohamed Abdel-Megid ,&nbsp;Omima M.I. Adly ,&nbsp;Magdy A. Ibrahim ,&nbsp;R. Fouad","doi":"10.1016/j.ica.2025.122893","DOIUrl":"10.1016/j.ica.2025.122893","url":null,"abstract":"<div><div>A novel hydrazone ligand, 4-{[−1-(4-hydroxycoumarin-3-yl)ethylidene]amino}-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2<em>H</em>)-one (<strong>CEAT</strong>), was synthesized <em>via</em> condensation of 3-acetyl-4-hydroxycoumarin with 4-amino-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2<em>H</em>)-one. Coordination of <strong>CEAT</strong> with Ni²⁺, Cu²⁺, and Cd²⁺ ions afforded <strong>M(CEAT)</strong> complexes in a 1:1 stoichiometric ratio. The current compounds were characterized by elemental analysis, TGA, magnetic susceptibility, molar conductivity, IR, ¹H and ¹³C NMR, mass spectrometry, UV–Vis, ESR, and XRD. Spectral data confirmed <strong>CEAT</strong> as a monobasic ONS tridentate ligand, coordinating <em>via</em> azomethine nitrogen, phenolic oxygen, and thione sulfur atoms, forming a tetrahedral geometry for <strong>Cu(</strong><strong>CEAT</strong><strong>)</strong> and octahedral geometries for <strong>Ni(</strong><strong>CEAT</strong><strong>)</strong> and <strong>Cd(</strong><strong>CEAT</strong><strong>)</strong> complexes. Also, the overall shape and nature of the ESR signal are consistent with a distorted tetrahedral geometry around the copper center. The molar conductivity data indicate that <strong>Cu(CEAT)</strong> and <strong>Ni(CEAT)</strong> complexes are neutral, whereas <strong>Cd(CEAT)</strong> falls within the characteristic range for a 1:1 electrolyte. The XRD analysis confirmed the crystalline nature of the present complexes with crystallite sizes of 12–21 nm. Antimicrobial evaluation showed that complexation markedly enhanced bioactivity compared to the free ligand, where <strong>Ni(CEAT)</strong> exhibiting the strongest antibacterial effect against <em>Escherichia coli</em> (MIC = 19.2 μg/mL) and notable antifungal potency against <em>Candida albicans</em> (MIC = 15.4 μg/mL). Density Functional Theory (DFT) calculations were performed to optimize the molecular geometries of the <strong>CEAT</strong> ligand and its metal complexes, alongside the evaluation of key quantum chemical descriptors. Moreover, the computed first hyperpolarizability values of the synthesized compounds are better than those of urea, suggesting their promising potential for nonlinear optical (NLO) applications. Comparative analysis between theoretical predictions and experimental antimicrobial results provided mechanistic insight into enhanced bioactivity. <em>In silico</em> ADMET and toxicity profiling further indicated that the <strong>CEAT</strong> ligand and its complexes possess favorable pharmacokinetic attributes, including suitable oral bioavailability, low predicted systemic toxicity, and high metabolic compatibility. Molecular docking against <em>E. coli</em> 1HNJ protein demonstrated strong and stable binding, where <strong>Ni(CEAT)</strong> showing the highest affinity (−10.30 kcal/mol), correlating with its superior <em>in vitro</em> antimicrobial performanc","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122893"},"PeriodicalIF":3.2,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011189","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}

{"title":"Synthesis, characterization, and biological evaluation of novel xanthate ligands and their divalent metal complexes: DFT calculations and molecular docking studies","authors":"Samira Abdulqadr Drbas,&nbsp;Mohammed Mahmoud Molla-Babaker,&nbsp;Mohammed Abdulwahid Hami","doi":"10.1016/j.ica.2025.122894","DOIUrl":"10.1016/j.ica.2025.122894","url":null,"abstract":"<div><div>This study presents the synthesis of two novel xanthate ligands—potassium phenylethyl xanthate (L1) and potassium propyl xanthate (L2)—and their coordination complexes with Co(II), Ni(II), Cu(II), and Zn(II) ions. Comprehensive characterization—including elemental analysis, FT-IR, AAS, UV–Vis, and ¹H NMR spectroscopy—confirmed the bidentate coordination mode of the ligands. Conductivity measurements indicated that the complexes are non-electrolytic, while XRD data revealed crystalline formation (particle size 16–26 nm; crystallinity index 29–68 %), and magnetic susceptibility and electronic spectra adopting tetrahedral geometries. Antibacterial screening against <em>E. coli</em>, <em>K. pneumoniae</em>, <em>S. aureus</em>, and <em>Streptococcus</em> sp. revealed negligible activity for the free ligands (zones 1.5–4 mm; MIC &gt;100 μg/mL). Metal coordination enhanced potency, with Cu(II) complexes showing the strongest effects (zones 10.5–27 mm; MIC 6.25 μg/mL), followed by Ni(II) and Co(II), while Zn(II) derivatives were least active. Compared with ciprofloxacin (zones 20–26 mm; MIC 0.781–3.125 μg/mL), Cu(II) complexes displayed competitive antibacterial performance, indicating their promise as alternative antimicrobial agents. Antioxidant potential, assessed via the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay, revealed that the Cu(II) and Ni(II) complexes achieved IC₅₀ (half-maximal inhibitory concentration) values between 55.0 and 77.4 μM, compared to 20.7 μM for ascorbic acid, indicating marked radical-scavenging ability. Molecular docking studies with human serum albumin (PDB <span><span>1H9Z</span><svg><path></path></svg></span>) yielded binding affinities ranging from −4.0 to −9.2 kcal/mol, suggesting stable protein–ligand interactions. Density Functional Theory (DFT) investigations—addressing optimized structures, HOMO–LUMO energy gaps (3.044–4.756 eV), global reactivity parameters, and dipole moments—further substantiated the electronic stabilization conferred by metal coordination. Overall, this integrative experimental and computational study underscores the potential of these xanthate-based metal complexes as chemically stable and biologically active agents.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122894"},"PeriodicalIF":3.2,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047250","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}

{"title":"Formation of non-cytotoxic cisplatin analogues with a cyclic selenide (DHSred): a proposed strategy for alleviation of cisplatin-induced toxicity","authors":"Prasad P. Phadnis ,&nbsp;Minati Nayak ,&nbsp;Nupura Y. Jadhav ,&nbsp;Mansi J. Talekar ,&nbsp;Amey Wadawale ,&nbsp;Amit Kunwar ,&nbsp;Sandeep Nigam ,&nbsp;Chandan Kumar ,&nbsp;Viju Chirayil ,&nbsp;Himal Bhatt ,&nbsp;Mukesh Kumar ,&nbsp;Ratikanta Mishra","doi":"10.1016/j.ica.2025.122886","DOIUrl":"10.1016/j.ica.2025.122886","url":null,"abstract":"<div><div>Cisplatin analogue consisting of platinum(II) complexed with a cyclic selenide, <em>trans</em> 3,4-dihydroxy selenolane (DHS^red) was synthesized. It was characterized by microanalyses, NMR (¹H, ¹³C{¹H}, ⁷⁷Se{¹H} and ¹⁹⁵Pt{¹H}), FT-IR, Raman and UV–Vis spectroscopy and its molecular structure was obtained by a single crystal X-ray diffraction analysis as <em>cis</em>-[PtCl₂(DHS^red)₂].H₂O. It was evaluated for existance of polymorphism by DSC analysis which revealed the absence of any polymorphism but it exists as a single isoform in a temperature range − 25 to 80 °C. The <em>cis</em>-[PtCl₂(DHS^red)₂].H₂O was evaluated for its cytotoxicity against human cancer cell lines from skin (A431), breast (SKBR3), lung (A549) and brain (LN229) origin. It exhibited a significantly low cytotoxicity as compared with a standard aquated cisplatin as well as DHS^red itself was found to be non-cytotoxic. This observation directed us to design a strategy of DHS^red treatment after cisplatin chemotherapy to remove the excess of cisplatin accumulated in cells especially in renal system in order to ameliorate the severe side effects of cisplatin. To evaluate this, we have synthesized the <em>cis</em>-[Pt(NH₃)₂(DHS^red)₂]Cl₂ complex <em>in-situ</em> by reacting aquated cisplatin with DHS^red and this complex also exhibited very poor cytotoxicity as compared to cisplatin. It revealed, that the excess of highly toxic aquated cisplatin could be converted to a nontoxic cisplatin analogue <em>i.e.</em>, <em>cis</em>-[Pt(NH₃)₂(DHS^red)₂]Cl₂ which is anticipated to overcome the severe side effects, because of cisplatin accumulation. Additionally, the DFT calculations were performed to study geometrical and electronic structures to correlate these with the observed highly decreased cytotoxicity of <em>cis</em>-[PtCl₂(DHS^red)₂].H₂O and <em>cis</em>-[Pt(NH₃)₂(DHS^red)₂]Cl₂ complexes in comparison with cisplatin.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122886"},"PeriodicalIF":3.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020497","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}

{"title":"Structure insights into uranium oxide hydrate materials with alkali metal ions: 2D layered structures and 3D frameworks","authors":"Yingjie Zhang ,&nbsp;Kimbal T. Lu ,&nbsp;Tao Wei ,&nbsp;Timothy A. Ablott ,&nbsp;Inna Karatchevtseva ,&nbsp;Rongkun Zheng","doi":"10.1016/j.ica.2025.122888","DOIUrl":"10.1016/j.ica.2025.122888","url":null,"abstract":"<div><div>Uranium oxide hydrate (UOH) materials with alkali metals are fundamentally important. We report new structural insights into UOH materials with K⁺/Rb⁺ ions, with five compounds being synthesised and characterised, revealing both layered structures and uranium oxide hydrate frameworks (UOHFs). Compound K(H₂O)_2.5[(UO₂)₃O₂(OH)₃] (<strong>U-K1</strong>) crystallises in the orthorhombic <em>Pnnm</em> space group with a layered structure composed of α-U₃O₈ layers and interlayer K⁺ ions. Compound K₃(H₂O)₂[(UO₂)₁₀(UO₄)O₈(OH)₅] (<strong>U-K2</strong>) crystallises in the monoclinic <em>C</em>2/<em>c</em> space group with a framework structure composed of β-U₃O₈ layers pillared by double uranyl units in pentagonal bipyramids and K⁺ ions inside the framework channels. Although Rb(H₂O)[(UO₂)₄O₂(OH)₅] (<strong>U-Rb1</strong>) crystallised in the trigonal <em>R</em>3 space group and Rb(H₂O)_2.5[(UO₂)₃O₂(OH)₃] (<strong>U-Rb2</strong>) crystallised in the orthorhombic <em>Pnnm</em> space group, both have layered structures with α-U₃O₈ type layers and interlayer Rb⁺ ions, differing in their U:Rb ratios: 4:1 for <strong>U-Rb1</strong> and 3:1 for <strong>U-Rb2</strong>. Similar to <strong>U-K2</strong>, compound Rb₃(H₂O)₂[(UO₂)₁₀(UO₄)O₈(OH)₅] (<strong>U-Rb3</strong>) crystallises in the monoclinic <em>C</em>2/<em>c</em> space group having a framework structure with Rb⁺ ions inside the framework channels. This work accounts for the first report of UOHFs stabilised with exclusively alkali metal ions, highlighting the complexity of the UOH systems, with implications to uranium geochemistry and spent fuel alterations under geological disposal.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"588 ","pages":"Article 122888"},"PeriodicalIF":3.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144925278","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}

{"title":"Features of cobalt terephthalate synthesis and its use as a sorbent for solid-phase extraction of the dyes","authors":"Maria А. Chernomorova ,&nbsp;Igor Е. Uflyand ,&nbsp;Мarina О. Gorbunova ,&nbsp;Vladimir А. Zhinzhilo ,&nbsp;Valerii V. Tkachev ,&nbsp;Andrey N. Utenyshev ,&nbsp;Gennady V. Shilov ,&nbsp;Sergey M. Aldoshin","doi":"10.1016/j.ica.2025.122887","DOIUrl":"10.1016/j.ica.2025.122887","url":null,"abstract":"<div><div>The reaction of cobalt(II) hydroxide with terephthalic acid under solvothermal conditions (<em>N</em>,<em>N</em>-dimethylformamide, 110 °C, 72 h) leads to the formation of three products: cobalt terephthalate (compound <strong>I</strong>), cobalt(III) dimethylaminoformatecatenane (compound <strong>II</strong>) and dimethylamine terephthalate (compound <strong>III</strong>). Cobalt terephthalate was characterized by elemental analysis, infrared spectrometry, X-ray diffraction, scanning electron microscopy, thermogravimetry and volumetric nitrogen adsorption/desorption. Compound <strong>II</strong> crystallizes in the trigonal space group R-3c:H and compound <strong>III</strong> crystallizes in the triclinic space group P-1. The coordination polyhedron around the metal ion can be described as a trigonally distorted octahedron. The sample has a constant porosity with an average pore diameter of 8.5nm and a mesoporous structure with a large surface area (141.7 m²/g), which corresponds to type I adsorption. Cobalt terephthalate was used for solid-phase extraction of food dye “sunset yellow”, tartrazine, β-naphthol orange and methyl orange. The results confirmed the possibility of using the proposed analytical method as a new convenient approach to extracting organic dyes from industrial and other wastewaters, where such substances are contained in insignificant concentrations, and their determination requires expensive and complex equipment. In the future, this method can be used not only for the effective removal of pollutants from industrial wastewater with subsequent regeneration of the sorbent, but also as a sample preparation method for concentrating organic dyes from dilute solutions with their subsequent elution and analysis by available methods, for example, spectrophotometry, since the lower detection limit is within 0.9 mg/L. The experimental data are described by the solid-phase extraction isotherm (R² &gt; 0.921) and show the ability of cobalt terephthalate to extract up to 360 mg/g of sorbent under optimal conditions.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"588 ","pages":"Article 122887"},"PeriodicalIF":3.2,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922989","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}

{"title":"Chromene-based Ni(II), Cu(II) and Zn(II) Schiff base complexes: Synthesis, X-ray diffraction, spectroscopic analyses and evaluation of SARS-CoV-2 entry inhibition by molecular docking","authors":"Ethan W. Roe ,&nbsp;Tysean A. Johnson ,&nbsp;Sylvia Stanell ,&nbsp;Matthew J. Crawford ,&nbsp;Chloe J. Lyle ,&nbsp;Colin D. McMillen ,&nbsp;William G. Dougherty ,&nbsp;Geneive E. Henry","doi":"10.1016/j.ica.2025.122891","DOIUrl":"10.1016/j.ica.2025.122891","url":null,"abstract":"<div><div>Three salen-type chromene Schiff base ligands were synthesized by condensation of 5-hydroxy-2,2-dimethyl-2H-chromene-6-carbaldehyde with ethylenediamine, 2,2-dimethylpropanediamine, and 4,5-dimethyl-1,2-phenylenediamine, and their corresponding mononuclear Cu(II) complexes were prepared. Mononuclear Ni(II) and dinuclear Zn(II) complexes were also prepared for the ligand derived from dimethylphenylenediamine. The ligands and metal complexes were characterized by mass spectrometry and UV–Vis, IR and/or NMR spectroscopy. Further characterization of the metal complexes by single-crystal X-ray diffraction analysis revealed that the rigidity of the diamine linker influenced the coordination geometry of the ligands to the metal ion center. The Cu(II) and Ni(II) complexes adopted a four-coordinate, slightly distorted square planar geometry, while the Zn(II) complex adopted a five-coordinate, slightly distorted square pyramidal geometry. Molecular docking analysis of the ligands and metal complexes with the SARS-CoV-2 spike protein in complex with the ACE2 enzyme (PDB ID: <span><span>6M0J</span><svg><path></path></svg></span>) was used to determine the potential of the compounds to function as SARS-CoV-2 viral entry inhibitors. The compounds displayed strong docking affinity (−8.1 to −10.4 kcal/mol) for the spike RBD-ACE2 complex, which was better than that observed for Remdesivir (−7.7 kcal/mol), and showed interaction with key residues involved in stabilizing the complex. These findings indicate that these salen-type chromene Schiff bases and metal complexes may potentially act as SARS-CoV-2 viral entry inhibitors.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122891"},"PeriodicalIF":3.2,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011188","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}

{"title":"Synthesis and catalytic properties of copper(I) complexes with imino- and aminophosphine ligands","authors":"Shuaicong Huo ,&nbsp;Xuyan Bai ,&nbsp;Piao Wang ,&nbsp;Yujia Gao ,&nbsp;Ying Yang","doi":"10.1016/j.ica.2025.122884","DOIUrl":"10.1016/j.ica.2025.122884","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The iminophosphine ligands of &lt;em&gt;o&lt;/em&gt;-Ph&lt;sub&gt;2&lt;/sub&gt;PC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;-CH=N-&lt;em&gt;p&lt;/em&gt;-R-C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt; (P^N-imine for short; R = OMe (&lt;strong&gt;1&lt;/strong&gt;, L&lt;sup&gt;1&lt;/sup&gt; = MeO-ImP), Cl (&lt;strong&gt;2&lt;/strong&gt;, L&lt;sup&gt;2&lt;/sup&gt; = Cl-ImP), Br (&lt;strong&gt;3&lt;/strong&gt;, L&lt;sup&gt;3&lt;/sup&gt; = Br-ImP), COOH (&lt;strong&gt;4&lt;/strong&gt;, L&lt;sup&gt;4&lt;/sup&gt; = COOH-ImP)) and bridged [&lt;em&gt;o&lt;/em&gt;-Ph&lt;sub&gt;2&lt;/sub&gt;PC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;-CH=N]&lt;sub&gt;2&lt;/sub&gt;-R (bis(P^N-imine) for short; R = -C&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;- (&lt;strong&gt;5&lt;/strong&gt;, L&lt;sup&gt;5&lt;/sup&gt; = Et-bisImP), -C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;- (&lt;strong&gt;6&lt;/strong&gt;, L&lt;sup&gt;6&lt;/sup&gt; = Bu-bisImP), -C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;12&lt;/sub&gt;- (&lt;strong&gt;7&lt;/strong&gt;, L&lt;sup&gt;7&lt;/sup&gt; = Hex-bisImP)) were synthesized starting from &lt;em&gt;o&lt;/em&gt;-Ph&lt;sub&gt;2&lt;/sub&gt;PC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;CHO with aryl/alkyl amines by condensation. In addition, amino derivatives of &lt;em&gt;o&lt;/em&gt;-Ph&lt;sub&gt;2&lt;/sub&gt;PC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;-CH&lt;sub&gt;2&lt;/sub&gt;-NH-&lt;em&gt;p&lt;/em&gt;-R-C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt; (P^NH-amine for short; R = Br (&lt;strong&gt;8&lt;/strong&gt;, L&lt;sup&gt;8&lt;/sup&gt; = Br-AmP)) and bridged [&lt;em&gt;o&lt;/em&gt;-Ph&lt;sub&gt;2&lt;/sub&gt;PC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;-CH&lt;sub&gt;2&lt;/sub&gt;-NH]&lt;sub&gt;2&lt;/sub&gt;-R (bis(P^NH-amine) for short; R = -C&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;- (&lt;strong&gt;9&lt;/strong&gt;, L&lt;sup&gt;9&lt;/sup&gt; = Et-bisAmP), -C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;- (&lt;strong&gt;10&lt;/strong&gt;, L&lt;sup&gt;10&lt;/sup&gt; = Bu-bisAmP), -C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;12&lt;/sub&gt;- (&lt;strong&gt;11&lt;/strong&gt;, L&lt;sup&gt;11&lt;/sup&gt; = Hex-bisAmP)) were prepared by reduction of the imines (L&lt;sup&gt;1–7&lt;/sup&gt;) with NaBH&lt;sub&gt;4&lt;/sub&gt;. Treatment of imino- and aminophosphine ligands L&lt;sup&gt;1–11&lt;/sup&gt; with [Cu(MeCN)&lt;sub&gt;4&lt;/sub&gt;]BF&lt;sub&gt;4&lt;/sub&gt; yielded the corresponding copper(I) complexes [Cu(L&lt;sup&gt;1–4&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;]BF&lt;sub&gt;4&lt;/sub&gt; (&lt;strong&gt;1a&lt;/strong&gt;-&lt;strong&gt;4a&lt;/strong&gt;, L&lt;sup&gt;1&lt;/sup&gt; = MeO-ImP, L&lt;sup&gt;2&lt;/sup&gt; = Cl-ImP, L&lt;sup&gt;3&lt;/sup&gt; = Br-ImP, L&lt;sup&gt;4&lt;/sup&gt; = COOH-ImP), [Cu(L&lt;sup&gt;5–7&lt;/sup&gt;)]BF&lt;sub&gt;4&lt;/sub&gt; (&lt;strong&gt;5a-7a&lt;/strong&gt;, L&lt;sup&gt;5&lt;/sup&gt; = Et-bisImP, L&lt;sup&gt;6&lt;/sup&gt; = Bu-bisImP, L&lt;sup&gt;7&lt;/sup&gt; = Hex-bisImP), [Cu(L&lt;sup&gt;8&lt;/sup&gt;)&lt;sub&gt;2&lt;/sub&gt;]BF&lt;sub&gt;4&lt;/sub&gt; (&lt;strong&gt;8a&lt;/strong&gt;, L&lt;sup&gt;8&lt;/sup&gt; = Br-AmP), and [Cu(L&lt;sup&gt;9–11&lt;/sup&gt;)]BF&lt;sub&gt;4&lt;/sub&gt; (&lt;strong&gt;9a-11a&lt;/strong&gt;, L&lt;sup&gt;9&lt;/sup&gt; = Et-bisAmP, L&lt;sup&gt;10&lt;/sup&gt; = Bu-bisAmP, L&lt;sup&gt;11&lt;/sup&gt; = Hex-bisAmP), while Ni(II) analogues [Ni(L&lt;sup&gt;5&lt;/sup&gt;)](PF&lt;sub&gt;6&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt; (&lt;strong&gt;5b&lt;/strong&gt;, L&lt;sup&gt;5&lt;/sup&gt; = Et-bisImP) and [Ni(L&lt;sup&gt;9&lt;/sup&gt;)Cl]PF&lt;sub&gt;6&lt;/sub&gt; (&lt;strong&gt;9b&lt;/strong&gt;, L&lt;sup&gt;9&lt;/sup&gt; = Et-bisAmP) were prepared serving as comparators. The compositions and structures of the synthesized ligands and complexes were characterized with FT-IR and NMR spectroscopy and primarily single-crystal X-ray diffraction analyses. The resulting Cu(I) and Ni(II) complexes were evaluated as catalysts for the hydrosilylation of acetophenone under mild conditions. It is worth noting that the Cu(I) complex [Cu(L&lt;sup&gt;5&lt;/sup&gt;)]BF&lt;sub&gt;4&lt;/sub&gt; (&lt;strong&gt;5a&lt;/strong&gt;, L&lt;sup&gt;5&lt;/sup&gt; = Et-bisImP) achieved 93 %–99 % conversion in catalytic hydrosilylation of va","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122884"},"PeriodicalIF":3.2,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011190","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}