Transition Metal Chemistry最新文献

{"title":"Biophysical perspectives on sodium metal anodes: controlling dendritic growth through Bio-inspired SEI design and Self-assembly","authors":"Rahila Shaheen,&nbsp;Ayesha Saddiqa,&nbsp;Bader O. Almutairi,&nbsp;Naushad Ahmad,&nbsp;Amna Parveen,&nbsp;Zeesham Abbas","doi":"10.1007/s11243-026-00763-w","DOIUrl":"10.1007/s11243-026-00763-w","url":null,"abstract":"<div><p>Sodium metal batteries (SMBs) have attracted significant attention for large-scale energy storage due to the natural abundance and low cost of sodium. However, the practical application of SMBs is severely hindered by uncontrolled sodium dendrite growth, which leads to low Coulombic efficiency (CE), short cycle life, and serious safety concerns. In this review, we comprehensively summarize recent advances in dendrite suppression strategies for SMBs. We discuss the fundamental mechanisms of dendrite formation and the critical role of the solid electrolyte interphase (SEI). Special focus is given to SEI/interfacial engineering and bio-inspired design concepts. Various strategies, including electrolyte additives, artificial SEI layers, three-dimensional hosts, and surface coatings, are systematically analyzed. To provide quantitative guidance, Table 3 compares the electrochemical performance of different approaches. Among them, the bio-inspired coating strategy currently shows the best performance, achieving a CE of 99.3% and a cycle life of 800 cycles at 1.0 mA cm^− 2. Finally, we highlight that the development of bio-inspired adaptive interfaces with self-healing capability is crucial for realizing dendrite-free and long-life SMBs.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148751453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 applications of transition metal complexes derived from novel heterocyclic substituted quinoline-containing schiff base ligand","authors":"Harshad Sonawane,&nbsp;Baliram Vibhute,&nbsp;Pravin Chavan,&nbsp;Dhanraj Kamble,&nbsp;Bhushan Khairnar,&nbsp;Sanjay Patil","doi":"10.1007/s11243-026-00761-y","DOIUrl":"10.1007/s11243-026-00761-y","url":null,"abstract":"<div><p>In the present work, four novel metal complexes of copper [Cu(II)], nickel [Ni(II)], cobalt [Co(II)], and zinc [Zn(II)] were synthesized from the quinoline-based Schiff-base (SB) ligand (E)-N’-((6-bromo-2-hydroxyquinolin-3-yl)methylene)-4-methylbenzenesulfonohydrazide in a 1:2 metal-to-ligand ratio via ultrasonic waves. The comprehensive characterization employing nuclear magnetic resonance (¹H NMR and ¹³C NMR), Fourier transfer infrared (FT-IR), mass spectrometry (MS), X-ray diffraction (XRD) and electron spin resonance (ESR) measurement techniques has confirmed the formation of quinoline SB metal complexes. The spectral data revealed that the ligand existed as a tridentate ligand, containing oxygen (O), nitrogen (N), and sulfur (S) binding sites. The magnetic susceptibility values revealed that Cu(II), Co(II) and Ni(II) complexes were paramagnetic in nature. The relatively low values of conductivity show the non-electrolyte nature of the complexes in solution. The powder XRD results indicate that the average crystalline size (dXRD) of the metal complexes ranges from 24.42 to 27.05 nm, indicating their nanocrystalline nature. The biological assay demonstrates that all quinoline Schiff base metal(II) complexes have considerable antibacterial and antifungal activity. Among them, the nickel showed the strongest overall antibacterial and antifungal activity, followed by the copper, cobalt and zinc metal complexes. The Ni(II) complex showed the highest antibacterial and antifungal activity with inhibition zone diameters ranging from 21 to 26 mm against the investigated microorganisms, followed by Cu(II), Co(II) and Zn(II) complexes. These findings indicate that quinoline SB metal complexes are effective broad-spectrum antibacterial and antifungal agents, with potential applications in biomedical and pharmaceutical.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148751942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 photocatalytic properties of bis(pyrazolyl)borato coinage metal complexes","authors":"Yongxin Bi,&nbsp;Limin Ma,&nbsp;Wenhua Zhang,&nbsp;Guang Yang","doi":"10.1007/s11243-026-00765-8","DOIUrl":"10.1007/s11243-026-00765-8","url":null,"abstract":"<div><p>The bis(pyrazolyl)borate, Na[(4-EtOOC-3-CF₃Pz)₂BPh₂] (NaL) and its Ag(I) and Cu(I) complexes – [AgL(NCCH₃)]_n (<b>1</b>) and [CuL(NCCH₃)] (<b>2</b>) have been prepared and characterized. The single crystal X-ray diffraction analysis demonstrated that the coordination modes of L⁻ are different in complexes <b>1</b> and <b>2</b>, where the bis(pyrazolyl)borate acts as a µ₂-κ²<i>N</i>,<i> N′</i>:κ<i>C</i> bridge or a κ²<i>N</i>,<i> N′</i> chelate, respectively. The two complexes thus adopt different structures: the Ag(I) complex exhibits a chain-like structure, featuring the strong intermolecular Ag^I–C_phenyl contact of 2.456 Å, while the Cu(I) complex is a discrete mononuclear complex. Furthermore, the preliminary investigations were conducted on the photocatalytic performance of the silver complex toward degradation of an organic dye – Rhodamine B.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148751232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"X-ray structure, electrochemical, biological activity and thermal properties of Keggin POM based hybrid compound","authors":"Eyüp Akgün","doi":"10.1007/s11243-026-00764-9","DOIUrl":"10.1007/s11243-026-00764-9","url":null,"abstract":"<div><p>In this research, the hybrid compound (KL11) Mo₁₂O₄₀Si·2(C₄H₁₃N₅)·2(H₂O) obtained from the reaction of the Keggin polyoxometalate (K) and the organic compound metformin (L11), was characterised by the MALDI-TOF, FTIR, and UV-vis spectroscopic techniques. The single crystals of the hybrid compound (KL11) were obtained by recrystallisation them from an aqueous medium, and its molecular nature was investigated by single crystal X-ray method. It was found that the hybrid (KL11) compound crystallise in the triclinic system with a <i>P</i>_¯1 space group. In order to investigate the oxidation-reduction properties of hybrid (KL11) compound, its electrochemical properties were investigated by cyclic voltammetry in the potential range of -2.0 to + 2.0 V and scan rates of 10–100 mVs⁻¹. The thermal properties of hybrid (KL11) compound were investigated by thermal methods in the temperature range of 40–970 °C. The cytotoxicity of the organic-inorganic hybrid compound KL11 against cis-platin-resistant mesothelioma cells was investigated. DNA cleavage assays of the hybrid compound KL11 revealed no significant degradation of plasmid DNA, even at doses similar to those used for positive controls. The emission and excitation spectra of the hybrid compound were shifted to shorter wavelengths compared to metformin.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structural characterization and transfer hydrogenation activity of η⁶-Arene Ruthenium(II)–NHC complexes","authors":"Serpil Demir Düşünceli,&nbsp;Elvan Üstün,&nbsp;Onur Şahin","doi":"10.1007/s11243-026-00760-z","DOIUrl":"10.1007/s11243-026-00760-z","url":null,"abstract":"<div><p>A series of benzimidazolium salts and their corresponding η⁶-arene–η¹-carbene ruthenium(II) complexes were synthesized and fully characterized. The well-defined half-sandwich Ru(II) complexes incorporate a strongly σ-donating benzimidazole-derived N-heterocyclic carbene ligand coordinated in an η¹-fashion, together with an η⁶-bound arene ligand, generating a robust piano-stool architecture. All compounds were characterized by ¹H and ¹³C NMR spectroscopy, IR spectroscopy, and elemental analysis. The molecular structure of a representative complex was unambiguously confirmed by single-crystal X-ray diffraction analysis, verifying the η⁶-arene–η¹-carbene coordination mode and providing detailed insight into the metal coordination environment. The catalytic performance of the synthesized complexes was evaluated in the base-promoted transfer hydrogenation of various ketones using isopropanol as hydrogen donor and KOBu^t as base at 80 °C. Comparative catalytic studies indicate that the electronic and steric properties of the benzimidazole derived NHC ligands significantly influence catalytic efficiency within the η⁶-arene–η¹-carbene framework. The rigid benzimidazole backbone contributes to catalyst stability under basic conditions, while modulation of ligand substituents affects hydride formation and substrate coordination. These findings highlight the importance of rational ligand design in tuning the reactivity of η⁶-arene–η¹-carbene ruthenium(II) complexes for transfer hydrogenation applications. Additionally, the molecules were optimized using density functional theory (DFT) calculations, and the energies as well as spatial distributions of the frontier molecular orbitals were analyzed to gain insight into potential interaction residues.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148615096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Materials synthesis, characterization, and electrochemical overpotential evaluation of new schiff base transition metal complexes as potential electrocatalysts","authors":"Furkan Ali Nar,&nbsp;Mustafa Bal,&nbsp;Eyüp Akgün,&nbsp;Mehmet Tümer","doi":"10.1007/s11243-026-00759-6","DOIUrl":"10.1007/s11243-026-00759-6","url":null,"abstract":"<div><p>In this study, three novel organic Schiff base ligands (MB, DMB, and TMB) and their transition metal complexes (Ni²⁺, Cu²⁺, and Zn²⁺) were synthesized and systematically characterized to elucidate their structure-property relationships. The molecular structures and functional groups were confirmed via FTIR, ¹H NMR, and ¹³C NMR spectroscopies. Electronic properties and metal-coordination behaviors were investigated using UV- <i>vis</i> absorption spectroscopy. Results revealed significant hypochromic shifts and prominent ligand-metal charge transfer bands, highlighting the impact of extended π-conjugation and methyl substitution. Furthermore, the electrochemical redox activities and electron transfer dynamics were evaluated through cyclic voltammetry. Unlike conventional synthetic methods, this study demonstrates an advanced degree of structural rearrangement through peripheral modifications, providing precise control over redox potentials and enhanced spectral stability. The complexes exhibit semi-infinite linear diffusion-controlled kinetics, confirmed by the Randles-Sevcik framework. Spectroscopic and electrochemical findings suggest that the specific metal-bonding configurations enable exceptional electronic regulation. Ultimately, the high charge-diffusion coefficients and stable interfacial redox kinetics establish a solid physicochemical baseline for these coordination architectures, positioning them as viable baseline templates for future electrocatalytic and target analyte detection platforms.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Heteroleptic Cu(I) complexes with Bis(imino)phosphine and o-phenanthroline: structure and photophysical and catalytic properties","authors":"Shuai-cong Huo,&nbsp;Xu-yan Bai,&nbsp;Li-ping Chen,&nbsp;Yu-jia Gao,&nbsp;Ying Yang","doi":"10.1007/s11243-026-00747-w","DOIUrl":"10.1007/s11243-026-00747-w","url":null,"abstract":"<div><p>We reported the rational design and synthesis of a novel series of heteroleptic Cu(I) complexes LⁿCuX(Phen) (n = 1, X = Cl (<b>1a</b>), Br (<b>1b</b>), I (<b>1c</b>); n = 2, X = Cl (<b>2a</b>), Br (<b>2b</b>), I (<b>2c</b>); n = 3, X = Cl (<b>3a</b>), Br (<b>3b</b>), I (<b>3c</b>); where Lⁿ = NPN = PhP(C₆H₄-2-HC = NAr)₂ (Ar = 4-OMeC₆H₄ (L¹, <b>1</b>), 4-ClC₆H₄ (L², <b>2</b>), 4-BrC₆H₄ (L³, <b>3</b>)), Phen = NN = <i>o</i>-phenanthroline), which represent the first systematic exploration of this type of NPN-NN hybrid coordination spheres in Cu(I) chemistry. These complexes were characterized using melting point analysis, FT-IR, ¹H/¹³C/³¹P NMR spectroscopy, and single-crystal X-ray diffraction, revealing the tetra-coordinate geometry at Cu(I) centers stabilized by synergistic P-donor (from NPN) and N-donor (from Phen) ligands. Structural analysis uncovered the inter/intramolecular π-π interactions and intermolecular C-H···π interactions that dictate their solid-state assembly and properties. While catalytic evaluation in Chan-Lam reactions showed moderated activity of NPN-NN heteroleptic Cu(I) complexes compared to monoleptic NPN-Cu analogues [LⁿCuX]_m (m = 1, 2, 4), this study provides foundational insights into how ligand cooperativity influences reactivity. Notably, the title complexes exhibit tunable photoluminescence in the solid state (581–648 nm) and solution (519–525 nm), highlighting their potential as emissive materials.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel acetylaniline-substituted ferrocenes: synthesis, structural characterisation, redox behaviour and anti-inflammatory activity supported by DFT and COX-2 docking","authors":"Aicha Adaika,&nbsp;Elhafnaoui Lanez,&nbsp;Ouafa Zouari Ahmed,&nbsp;Dalal Harkati,&nbsp;Yahia Bekkar,&nbsp;Aida Benine,&nbsp;Habiba Haddad,&nbsp;Mohammed Larbi Benamor,&nbsp;Lazhar Bechki,&nbsp;Touhami Lanez","doi":"10.1007/s11243-026-00756-9","DOIUrl":"10.1007/s11243-026-00756-9","url":null,"abstract":"<div><p>A series of regioisomeric N-[(ferrocenyl)methyl]acetylaniline derivatives, namely FcMe2Ac, FcMe3Ac and FcMe4Ac, were synthesised via a nucleophilic substitution route and structurally characterised by FT-IR, UV–Vis, ¹H/¹³C NMR (1D and 2D) and cyclic voltammetry. Electrochemical studies revealed a quasi-reversible one-electron Fe(II)/Fe(III) redox process with diffusion-controlled behaviour and formal potentials shifted anodically relative to ferrocene. The anti-inflammatory potential of the compounds was evaluated using inhibition of heat-induced bovine serum albumin (BSA) denaturation and UV–visible binding studies, with diclofenac as reference. All derivatives exhibited concentration-dependent inhibition, with IC₅₀ values ranging from 4.22 to 7.29 µg mL⁻¹. Binding constants (10⁶ M⁻¹) and negative Gibbs free energy values indicate favourable interactions with BSA. Density functional theory (DFT) calculations at the B3LYP/6-311 + + G(d, p)/SDD level provided insight into the electronic structure and reactivity. Frontier orbital analysis revealed charge transfer from the ferrocenyl unit to the acetylaniline fragment, while electrostatic analysis identified the carbonyl region as a potential interaction site. Molecular docking against cyclooxygenase-2 (COX-2, PDB ID: 5IKR) showed favourable binding within the catalytic channel, with FcMe4Ac exhibiting the strongest affinity (− 8.36 kcal mol⁻¹), exceeding that of diclofenac. The combined experimental and theoretical results demonstrate that structural modification of the acetylaniline substituent significantly influences electronic properties and biological performance. In particular, the para-substituted derivative FcMe4Ac emerged as the most promising candidate, highlighting acetylaniline-functionalised ferrocenes as potential scaffolds for the development of new anti-inflammatory agents.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148466210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Toward sustainable energy conversion: DFT guided exploration of K3Ti2A9 (A = Cl, Br and I) perovskites for solar cells and photocatalytic feasibility","authors":"Shahid Mehmood,&nbsp;Shah Rukh Khan,&nbsp;Shaimaa A. M. Abdelmohsen,&nbsp;Meznah M. Alanazi,&nbsp;Hanan Al Ghamdi,&nbsp;Mohamed Mousa","doi":"10.1007/s11243-026-00757-8","DOIUrl":"10.1007/s11243-026-00757-8","url":null,"abstract":"<div><p>Utilizing semiconductor materials for solar-driven energy conversion is a promising approach for sustainable energy systems. In this regard, lead-free Ti-based perovskite-like materials have garnered attentiveness due to their structural stability and adjustable optoelectronic properties. This study examines the structural, electrical, optical, and photovoltaic properties of K₃Ti₂A₉ (A = Cl, Br, and I) by density functional theory. The computed findings demonstrate that these compounds display mechanical and thermodynamic stability, with structural properties aligning with available results. Analysis of the electronic structure reveals semiconducting properties characterized by band gaps of 1.86 eV (Cl), 1.51 eV (Br), and 1.07 eV (I), indicating a systematic drop in band gap with halide substitution and improved absorption of visible light in the compounds. Device simulations utilizing SCAPS-1D were conducted to assess photovoltaic performance, incorporating various combinations of electron and hole transport layers. The optimized configuration (FTO/WS₂/K₃Ti₂A₉/CuI) demonstrates commendable performance, achieving power conversion efficiencies of 16.67% (Cl), 29.21% (Br), 27.73% (I), alongside advantageous values of Voc, Jsc, and fill factor, suggesting use in solar cell technology. Furthermore, band edge positions were evaluated to determine the thermodynamic viability of water-splitting redox processes. The findings indicate that these materials could meet the energetic demands for water oxidation and reduction; nevertheless, this constitutes an initial thermodynamic assessment rather than a forecast of catalytic performance. This study underscores K₃Ti₂A₉ perovskite-like compounds as viable lead-free alternatives for solar applications and elucidates the structure–property correlations in Ti-based halide systems.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148466188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ruthenium–arene complexes with Bis(pyrazol-1-yl)methane ligands: Structural characterization, DFT investigation, and preliminary cytotoxicity studies","authors":"Amos K. Kanyora,&nbsp;Thato T. Medupe,&nbsp;Lucy W. Macharia,&nbsp;Karabo Serala,&nbsp;Mihlali V. Mlaza,&nbsp;Peter Ongoma,&nbsp;Josiah O. Omolo,&nbsp;Allen Mambanda,&nbsp;Sharon Prince,&nbsp;Gregory S. Smith,&nbsp;Reinner O. Omondi","doi":"10.1007/s11243-026-00758-7","DOIUrl":"10.1007/s11243-026-00758-7","url":null,"abstract":"<div><p>A series of four η⁶-arene ruthenium(II) half-sandwich complexes (RuL1 - RuL4) with bis(pyrazol-1-yl)methane ligands (bpzm, bdmpzm) were synthesized and characterized by FTIR, NMR, ESI-MS, elemental analysis, and single-crystal X-ray diffraction. The structures confirmed the expected piano-stool geometries, with subtle effects of arene identity (<i>p</i>-cymene vs. toluene) and pyrazole methylation on Ru–N bond distances and chelate angles. Density functional theory (DFT) calculations at the B3LYP/6-31G**//LanL2DZ level reproduced the experimental structural parameters within ≤ 2.7% and revealed relatively large HOMO–LUMO gaps (3.971–4.068 eV), consistent with a comparatively high degree of electronic stability across the series. Preliminary cytotoxicity studies were conducted using single-dose screening at 20 µM in 0.1% DMSO against nine human cancer cell lines, including breast, cervical, pancreatic, and rhabdomyosarcoma subtypes, revealed limited cytotoxic activity, with cell viabilities exceeding 80% in all cases. Although no direct mechanistic relationship can be established from the present data, the low cytotoxic response may be associated, in part, with the relatively high electronic and kinetic stability of the complexes, which could limit biologically relevant ligand exchange, aquation, or redox-associated activation processes.Overall, the findings highlight the importance of balancing structural stability with controlled chemical lability in the design of biologically active η⁶-arene Ru(II) complexes and provide a basis for future ligand modifications, as well as additional studies on solution stability and speciation under biologically relevant conditions, aimed at improving biological performance.</p></div>","PeriodicalId":803,"journal":{"name":"Transition Metal Chemistry","volume":"51 5","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148465898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}