Polyhedron最新文献

{"title":"Study of complexation of Li, Na and K trichloroacetates in extraction systems with benzo-15-crown-5 ether and its lipophilic analog","authors":"Vladislav E. Sharov,&nbsp;Galina V. Kostikova,&nbsp;Yuliya T. Tikhomirova,&nbsp;Yakov M. Chebotnikov,&nbsp;Liudmila I. Demina,&nbsp;Mikhail S. Grigoriev,&nbsp;Valery I. Zhilov,&nbsp;Aslan Yu. Tsivadze","doi":"10.1016/j.poly.2024.117216","DOIUrl":"10.1016/j.poly.2024.117216","url":null,"abstract":"<div><p>The extraction of Li, Na and K trichloroacetates by benzo-15-crown-5 ether and its lipophilic analog in chloroform has been studied. Extraction isotherms were obtained and the transition of extractants into the equilibrium aqueous phase was determined. The metal: crown ether ratios in the extracted compounds were determined by the slope analysis method. The thermodynamic extraction parameters of Li, Na and K trichloroacetates in systems with benzo-15-crown-5 ether (B15C5) and 3-<em>tert</em>-pentylbenzo-15-crown-5 ether (tPB15C5) were determined. The complexes [Li₃(B15C5)(TCA)₃], [Na(B15C5)(TCA)] and [K(B15C5)₂](DCA)·H₂O were isolated in crystalline form and characterized by IR spectroscopy and X-ray diffraction.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117216"},"PeriodicalIF":2.4,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241833","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":"Novel Macrocyclic Bidentate Schiff’s base Hg (II) Complexes, Hirshfeld surface analysis, NCI analysis, and Antimicrobial activity studies","authors":"Anil Kumar Pal ,&nbsp;Amit Jaiswal ,&nbsp;Ritu Ravi ,&nbsp;Kapil Kumar Yadav ,&nbsp;Dharmendra Kumar Sahu ,&nbsp;Ranjeet Kumar ,&nbsp;Monika Singh","doi":"10.1016/j.poly.2024.117194","DOIUrl":"10.1016/j.poly.2024.117194","url":null,"abstract":"<div><div>The authors synthesized and characterized macrocyclic complex compounds of the general formula [M-LX2], where M is Hg (II). They created a number of unimolecular Schiff base complexes of mercury (II) comprising bidentate ligands with N donors. The macrocyclic ligands were used to create the complexes (MCl2L) in methanol. This includes various experimental techniques such as spectroscopy (UV–Vis, IR, and NMR), powder-XRD to characterize the complexes and verify theoretical predictions. By further studying how intermolecular contacts impact the crystal packing of ligand, we used Hirshfeld surface analysis and corresponding 2D fingerprint plots of trimesic acid. The antimicrobial findings for Gram-positive and Gram-negative bacterial and fungal strains were also analyzed using Protein-Ligand Interaction Profilers (PLIP) and Molecular Docking (MD). In silico investigations employ molecular docking to establish a connection between the targeted proteins accountable for bacterial or cancerous characteristics and the experimental binding outcomes of complexes. The study specifically focused on the <em>E. coli</em> enzyme (PDB: 3T88).</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117194"},"PeriodicalIF":2.4,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312431","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":"4-Methylpyridinium bismuth(III) halides","authors":"Petr A. Buikin ,&nbsp;Ivan S. Lunkov ,&nbsp;Andrey B. Ilyukhin ,&nbsp;Vitalii Yu. Kotov","doi":"10.1016/j.poly.2024.117223","DOIUrl":"10.1016/j.poly.2024.117223","url":null,"abstract":"<div><p>Solid solutions of 4-methylpyridinium bromoiodobismuthates have been isolated from aqueous solutions and structurally characterized. It was found that the composition of the resulting solid solutions [PiH]₄Bi₂X₁₀, [PiH]BiX₄, and [PiH]₃Bi₂X₉ (PiH = 4-methylpyridinium; X = Br, I) depends on the ratio of organic cation/bismuth and bromine/iodine in the initial solution. The existence of two polymorphic modifications of [PiH]BiX₄ in the system formed at different ratios of halide ions has been demonstrated. Possible reasons for the unequal occupation of halogen positions in the crystal lattice by different halogen atoms are analyzed.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117223"},"PeriodicalIF":2.4,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142157733","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":"Strongly bound anions featuring bismuth fluoride building blocks","authors":"Natalia Wiszowska ,&nbsp;Dawid Falkowski ,&nbsp;Iwona Anusiewicz ,&nbsp;Piotr Skurski","doi":"10.1016/j.poly.2024.117214","DOIUrl":"10.1016/j.poly.2024.117214","url":null,"abstract":"<div><p>The stability of polynuclear superhalogen anions composed of BiF₅ building blocks was investigated using ab initio electronic structure methods and flexible basis sets. A comprehensive exploration of the ground state potential energy surfaces of (Bi₂F₁₁)⁻, (Bi₃F₁₆)⁻ and (Bi₄F₂₁)⁻ anions, which can be viewed as comprising BiF₅ fragments and an additional fluorine atom, led to the identification of their isomeric structures. It was found that the most stable isomers, predicted to dominate at room temperature, correspond to chain-like extended structures containing BiF₆ subunits, with fluorine ligands arranged octahedrally around Bi atoms, sharing F atoms to form Bi–F–Bi bridging linkages. The vertical electron detachment energies of the (Bi_nF_5n+1)⁻ anions (n = 1–4) were found to be very high (ranging from 10.91 to 13.36 eV) and increased with the number of bismuth atoms (n) and thus the BiF₅ building blocks involved in the structure. Thermodynamic stability of the (Bi_nF_5n+1)⁻ anions (i.e., their susceptibility to fragmentation) was also verified and discussed.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117214"},"PeriodicalIF":2.4,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0277538724003905/pdfft?md5=3e3a2bd634bc26240962fdac972cc456&pid=1-s2.0-S0277538724003905-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142157730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and photocatalytic performance of a dinuclear cadmium(II)-based coordination polymer for degradation of organic pollutants in wastewater","authors":"Wen Yang ,&nbsp;Mithun Kumar Ghosh ,&nbsp;Yongcen Wei ,&nbsp;Jun Wang ,&nbsp;Mohammad Khalid Parvez ,&nbsp;Mohammed S. Al-Dosari ,&nbsp;Tanmay Kumar Ghorai","doi":"10.1016/j.poly.2024.117212","DOIUrl":"10.1016/j.poly.2024.117212","url":null,"abstract":"<div><p>We report the synthesis of a dinuclear cadmium (II)-based coordination polymer, {[Cd₃(BTC)₂(H₂O)₃]·1.5Beib·9H₂O}_n <strong>(1)</strong>, <em>via</em> a solvothermal method using CdCl₂, 1,3,5-benzenetricarboxylic acid (H₃BTC), and 1,4-bis(2-ethylimidazol-1-yl)butane (Beib) in a mixed solvent of N,<em>N</em>-Dimethylacetamide (DMA) and distilled water. The photocatalytic efficiency of <strong>1</strong> was evaluated for the degradation of organic pollutants such as 2,4-dinitrophenol (DNP), 2,4,6-trinitrophenol (TNP), 3-nitrophenol (MNP), and 4-nitrotoluene (PNT) in wastewater. The complex showed remarkable photocatalytic activity, with 20 ppm DNP achieving 97.17 % degradation using 30 mg of photocatalyst <strong>1</strong> within 100 min. Trapping experiments confirmed superoxide radicals and h⁺ as the primary active species. The complex also demonstrated excellent stability and reusability across multiple cycles in various water sources.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117212"},"PeriodicalIF":2.4,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142157732","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":"A 1H-imidazo[4,5-f][1,10]phenanthroline based ligand and its binuclear Cu(I) complexes: Syntheses, structures and luminescence sensing for Cr2O72− and MnO4−","authors":"Shu Cui ,&nbsp;Zhenqin Zhao ,&nbsp;Zhan Wu,&nbsp;Jiayi Chen,&nbsp;Siyuan Liu,&nbsp;Zuopu Hu,&nbsp;Tao Zhou,&nbsp;Xiu-Ling Li","doi":"10.1016/j.poly.2024.117210","DOIUrl":"10.1016/j.poly.2024.117210","url":null,"abstract":"<div><p>Dichromate (Cr₂O₇²⁻) and permanganate (MnO₄⁻) ions have been important targets for sensing and detection in the field of luminescent complexes and their corresponding ligands due to their significant impact on the ecological environment and human health. However, many Cu(I) complexes with good room-temperature phosphorescence are rarely used as luminescent sensors for ions in water due to the insolubility and the disproportionation of the Cu(I) ion. Herein, 2,6-di-1<em>H</em>-imidazo[4,5-<em>f</em>][1,10]phenanthrolin-2-yl-4-tertbutylphenol (diptpH₃) and its two luminescent binuclear Cu(I) complexes, [Cu(diptpH₃)(POP)]ClO₄ (<strong>1</strong>) and [Cu(diptpH₃)(xantphos)]ClO₄ (<strong>2</strong>), were designed and synthesized (POP = bis[(2-diphenylphosphino)phenyl] ether, and xantphos = 9,9-dimethyl-4,5-bis(diphenylphosphino)-9H-xanthene). All compounds in DMSO/H₂O (1: 9, v: v) show high stability to water, which was confirmed by the results of electrospray ionization mass spectrometry (ESI-MS). Cr₂O₇²⁻ and MnO₄⁻ ions showed high luminescence quenching coefficients (Cr₂O₇²⁻: 3.042 × 10⁴ − 2.946 × 10⁵ M⁻¹; MnO₄⁻: 1.476 × 10⁴ − 2.254 × 10⁵ M⁻¹) for all the three compounds. DiptpH₃, complexes <strong>1</strong> and <strong>2</strong> exhibited good luminescent sensing properties toward Cr₂O₇²⁻ and MnO₄⁻ ions with short response times, good selectivity and low detection limits (Cr₂O₇²⁻: 1.845 × 10⁻⁷ − 2.359 × 10⁻⁶ mol⋅L⁻¹; MnO₄⁻: 1.850 × 10⁻⁷ − 6.221 × 10⁻⁶ mol⋅L⁻¹) in DMSO/H₂O. The plausible sensing mechanisms were fully discussed.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"263 ","pages":"Article 117210"},"PeriodicalIF":2.4,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129156","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":"The indenyl effect on d0 organotransition metal complex LMCT luminescence: Synthesis, structural characterization, cyclic voltammetry, spectroscopic studies, and TD-DFT computations on (η5-permethylindenyl)tetrachlorotantalum(V), and comparison to (η5-pentamethylcyclopentadienyl)tetrachlorotantalum(V)","authors":"Grant E. Forsythe,&nbsp;Gabriel J. Smith ,&nbsp;Dale C. Swenson,&nbsp;James J. Shepherd ,&nbsp;Louis Messerle","doi":"10.1016/j.poly.2024.117215","DOIUrl":"10.1016/j.poly.2024.117215","url":null,"abstract":"<div><p>The new organotantalum(V) chloride (η⁵-permethylindenyl)tetrachlorotantalum, Ind*TaCl₄, was prepared by addition of previously-unreported Ind*SnBu₃ to TaCl₅ in toluene at 70° in 53 % isolated yield. The solid-state four-legged piano-stool structure, consistent with solution multinuclear NMR spectroscopies, demonstrated that tantalum is bonded to all carbons of the five-membered ring of the permethylindenyl ligand, with little deviation in the Ta-C distances. The permethylindenyl ring torsional angles for the three independent molecules in the unit cell vary from 2.46(17)° to 5.10(17)°. The cyclic voltammogram of Ind*TaCl₄ in tetrahydrofuran showed one reversible reduction feature at −1.24 V [Ta(V)/Ta(IV)] and one quasi-reversible reduction feature at −1.65 V [Ta(IV)/Ta(III)] vs. Fc/Fc⁺. The UV/vis LMCT absorption λ_max at 593 nm (ε = 2000 M⁻¹ cm⁻¹) in toluene is remarkably red-shifted from that of the known η⁵-pentamethylcyclopentadienyl analog, luminescent-yellow Cp*TaCl₄. TD-DFT calculations were used to explain the comparative UV/vis absorption spectra.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117215"},"PeriodicalIF":2.4,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142229767","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 characterization of tannic acid–copper complex: A promising anticholinesterase drug","authors":"Thaís Araújo Gomes Ferreira ,&nbsp;Matheus da Silva Campelo ,&nbsp;Daniela Ribeiro Alves ,&nbsp;Wildson Max Barbosa da Silva ,&nbsp;Selene Maia de Morais ,&nbsp;Klaus Krambrock ,&nbsp;Nágila Maria Pontes Silva Ricardo ,&nbsp;Jane Eire Silva Alencar de Menezes ,&nbsp;Francisco Luan Fonsêca da Silva ,&nbsp;Solange de Oliveira Pinheiro ,&nbsp;Maria Elenir Nobre Pinho Ribeiro","doi":"10.1016/j.poly.2024.117213","DOIUrl":"10.1016/j.poly.2024.117213","url":null,"abstract":"<div><p>This study aimed to present an optimized synthetic pathway for a complex formed between copper (II) metal ion and tannic acid (TA), which have a variety of pharmacological properties. The study also focused on characterizing this metallodrug, carrying out <em>in vitro</em> antioxidant and acetylcholinesterase enzyme (AChE) inhibition assays, and performing <em>in vivo</em> toxicity assay against zebrafish (<em>Danio rerio</em>), thus expanding the area of study involving syntheses of metal complexes to act as therapeutic agents. Through various characterization techniques, including UV–Vis Absorption Spectroscopy, Fourier Transform Infrared Spectroscopy (FTIR), Thermal Analysis (TG and DTG), ¹H Nuclear Magnetic Resonance (¹H NMR), Inductively Coupled Plasma with Optical Emission Spectrometry (ICP-OES), and Electron Paramagnetic Resonance (EPR), it was confirmed that the metal ion is coordinated to the ligand, exhibiting distorted planar square geometry with mononuclear copper (3.10 ± 0.10 % copper by ICP-OES). <em>In vitro</em> tests demonstrated that the TA–Cu complex presents antioxidant activity against DPPH (IC₅₀ = 2.26 ± 0.01 µg mL⁻¹) and ABTS (IC₅₀ = 1.91 ± 0.07 µg mL⁻¹) radical scavenging assays. These results were more promising than those obtained for the TA (4.25 ± 0.03 µg mL⁻¹ and 3.37 ± 0.03 µg mL⁻¹, respectively). In the <em>in vitro</em> inhibition of AChE assay, the TA–Cu complex (4.07 ± 0.04 µg mL⁻¹) presented a lower IC₅₀ value than TA (5.80 ± 0.09 µg mL⁻¹), indicating that coordination to the metal center Cu (II) was able to improve the anticholinesterase activity of the free ligand. Furthermore, the TA–Cu complex did not show toxicity in the <em>in vivo</em> test with adult zebrafish for 96 h at the tested doses of 4–40 mg kg⁻¹, with LD₅₀ &gt;40 mg kg⁻¹. Thus, it is estimated that the TA–Cu complex is a metallodrug with anticholinesterase potential, representing a promising strategy for conducting future pre-clinical studies in models of Alzheimer’s disease.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117213"},"PeriodicalIF":2.4,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142157729","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":"Metal-based compounds: Synthesis and characterization of new thiazole-based iridium and palladium complexes with potential anticancer and other biological activities","authors":"Ekaterina Pivovarova ,&nbsp;Alina Climova ,&nbsp;Marcin Świątkowski ,&nbsp;Marek Dzięgielewski ,&nbsp;Krzysztof Walczyński ,&nbsp;Marek Staszewski ,&nbsp;Katarzyna Gas ,&nbsp;Maciej Sawicki ,&nbsp;Izabela Korona-Głowniak ,&nbsp;Agnieszka Korga-Plewko ,&nbsp;Magdalena Iwan ,&nbsp;Yulia Steksova ,&nbsp;Agnieszka Czylkowska","doi":"10.1016/j.poly.2024.117211","DOIUrl":"10.1016/j.poly.2024.117211","url":null,"abstract":"<div><p>Thiazoles and their derivatives are one of the most active classes of compounds known for their wide spectrum of bioactivity. Metal complexes, based on them, show antitumor potential that is attractive for investigations. Herein, we report 6 new biologically active thiazole-based complexes have been synthesized. The iridium- and palladium-based coordination compounds obtained by the precipitation method were characterized using elemental analysis (EA), Fourier-transform infrared spectroscopy (FTIR), magnetic measurements, thermogravimetric analysis coupled with mass spectrometry (TGA-MS), and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX). Spectroscopic data helped to propose the formulas of the complexes and indicated that all ligands acted in a monodentate manner. Water molecules were identified by thermal analysis and FTIR spectroscopy. Mathematical analysis and evaluation of thermodynamic parameters including entropy (ΔS), Gibbs free energy (ΔG), and activation energy (E) were performed using the Coats–Redfern method for all complexes. The biological potential (anticancer, antibacterial, and antifungal properties) of compounds was analyzed by biological evaluation studies. Investigated CT-DNA studies revealed that the prepared compounds were intercalatively bound to the DNA. Cytotoxicity analyses showed that complexation with Ir(III) increased the toxicity of L2 towards both tested cell lines (LN-229 and MDA-MB-231), while complexation of L3 with Pd(II) significantly increased cytotoxic activity against LN-229. Due to this, the further biological studies, such as apoptosis/necrosis detection, cell cycle analysis and JC-1 fluorescence measurements were performed on this pair of compounds.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"263 ","pages":"Article 117211"},"PeriodicalIF":2.4,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0277538724003875/pdfft?md5=011ba02aeaa88f90ec95ec92d5a66aad&pid=1-s2.0-S0277538724003875-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of biological activity of oxindole semicarbazones based copper (II) complexes: Synthesis, antimicrobial activities and molecular modelling","authors":"Irtiqa Ashraf Mir ,&nbsp;Qurat Ul Ain ,&nbsp;Iqubal Singh ,&nbsp;Rannan Carmieli ,&nbsp;Rekha Sharma","doi":"10.1016/j.poly.2024.117208","DOIUrl":"10.1016/j.poly.2024.117208","url":null,"abstract":"<div><p>Copper (II) acetate reacted with 2-oxindole semicarbazone (2-Hoxsc, <strong>H¹L</strong>), 3-methyl 2-oxindole semicarbazone (3-MeHoxsc, <strong>H²L</strong>) and 6-Chloro-2-oxindole semicarbazone (6-ClHoxsc, <strong>H³L</strong>) in 1:2 (M:L) molar ratio to form complexes of general formula, [Cu(L₂)] (¹L, <strong>1</strong>; ²L <strong>2</strong>; ³L <strong>3</strong>. Stoichiometric ratio of complexes was established using UV–Vis spectroscopy. All the complexes were characterised by the CHN analysis, IR, ESR spectroscopy and Mass spectrometry. From the ESR spectrum, g values obtained (g_‖ = 2.20; g_⊥ = 2.05) for complex <strong>2</strong> confirms axial symmetry for this complex, whereas a broad isotropic signal in <strong>1</strong> and <strong>3</strong> (g_iso = 2.060, <strong>1</strong>; 2.057, <strong>3</strong>) indicates extensive exchange coupling. All the synthesized compounds (ligands and complexes) complexes were examined for their anti-tubercular activity against <em>M. tuberculosis</em> H37RV strain. Compounds were also tested for their anti-bacterial (<em>B. subtilis</em>, <em>K. pneumonia</em>) and antifungal (<em>C. auris</em>, <em>C. albicans</em>) activities. Biological investigations revealed that the antimicrobial activities (anti-TB, antibacterial and antifungal) of ligands get improved on complexation with Cu (II) due to formation of chelate ring, which can make the ligand a more powerful biological agent. Complex <strong>3</strong> has shown excellent anti-TB (MIC = 1.6 g/ml) and antibacterial (ZOI = 26 mm at 5 mg/mL) activities. Strong binding of complex <strong>3</strong> was observed (K_b = 24.22 × 10⁵ M⁻¹) with Human Serum Albumin (HSA) using fluorescence spectroscopy. Molecular modelling of complex <strong>3</strong> was also done with the active site of amino acid of <em>M. tuberculosis</em> enoyl reductase. The minimal binding energy of −10.1 kcal/mol indicated significant intermolecular interaction between <em>M. tuberculosis</em> enoyl reductase and complex <strong>3</strong> and is in well agreement with experimental data.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"263 ","pages":"Article 117208"},"PeriodicalIF":2.4,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142136099","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}