Ali M Hussein , Maher Ali Rusho , Narinderjit Singh Sawaran Singh , Elangovan Muniyandy , Akmal Abilkasimov , Mutabar Latipova , Salman Khalaf Issa , Aseel Smerat , A.I. Ali , Saiful Islam , Mohd Abul Hasan
{"title":"Design and fabrication of chitosan functionalized magnetic composite anchored Ru nanoparticles as a sustainable organometallic nanocatalyst for Suzuki-Miyaura coupling","authors":"Ali M Hussein , Maher Ali Rusho , Narinderjit Singh Sawaran Singh , Elangovan Muniyandy , Akmal Abilkasimov , Mutabar Latipova , Salman Khalaf Issa , Aseel Smerat , A.I. Ali , Saiful Islam , Mohd Abul Hasan","doi":"10.1016/j.jorganchem.2025.123790","DOIUrl":"10.1016/j.jorganchem.2025.123790","url":null,"abstract":"<div><div>In this research, a magnetic nanocatalyst referred to as Fe<sub>3</sub>O<sub>4</sub>/Si@CS-Ru NPs was created through the initial formation of Fe<sub>3</sub>O<sub>4</sub> nanoparticles coated by silica layers, followed by the modification of the surface with chitosan, and concluding with the incorporation of Ru nanoparticles as the active catalytic elements. The resulting structure delivers a durable, magnetically recyclable nanocomposite with exceptional catalytic performance. Advanced characterization techniques, including SEM, TEM, EDX, EDX-Mapping, VSM, and ICP-OES, were applied to validate the properties and chemical structure of the nanocatalyst. The developed nanocatalyst was applied in the Suzuki-Miyaura coupling to create C–C bonds. The Fe<sub>3</sub>O<sub>4</sub>/Si@CS-Ru NPs displayed a high level of catalytic efficiency, showing excellent results with a range of aromatic halides. Additionally, the catalyst shown impressive magnetic recyclability, maintaining its efficacy even after 7 reaction cycles. A hot filtration experiment confirmed the heterogeneous nature of the catalyst, as no leaching was detected throughout the reaction procedure.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1039 ","pages":"Article 123790"},"PeriodicalIF":2.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144749524","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}
Peng Wang , Pei-Pei You , Weifeng Xu , Longzhi Zhu , Biquan Xiong
{"title":"Silver-catalyzed/NBS-mediated regioselective bromophosphoryloxylation of alkynes with P(O)-OH bonds","authors":"Peng Wang , Pei-Pei You , Weifeng Xu , Longzhi Zhu , Biquan Xiong","doi":"10.1016/j.jorganchem.2025.123789","DOIUrl":"10.1016/j.jorganchem.2025.123789","url":null,"abstract":"<div><div>A facile and convenient silver-catalyzed/NBS-mediated regioselective bromophosphoryloxylation of alkynes with P(O)-OH bonds has been developed. This methodology provides a straightforward approach for the difunctionalization of alkynes, enabling the synthesis of <em>α</em>-phosphoryl-substituted <em>β</em>‑bromo styrene derivatives. Notably, the reaction exhibits broad substrate scope, accommodating diverse alkyne and P(O)-OH compounds with varied electronic and steric properties, and affords corresponding products in moderate to excellent yields. Mechanistic studies, including controlled stepwise experiments, further support a plausible reaction pathway.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1039 ","pages":"Article 123789"},"PeriodicalIF":2.1,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144739193","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":"Revisiting [Fe(bipy)2Et2]: electronic structure and new considerations on the thermal decomposition mechanism","authors":"Rinaldo Poli","doi":"10.1016/j.jorganchem.2025.123787","DOIUrl":"10.1016/j.jorganchem.2025.123787","url":null,"abstract":"<div><div>The present computational investigation discredits a previously proposed mechanism for the thermal decomposition of the title compound in THF, according to which β-H elimination from one Et ligand would occur after an initial rearrangement of one bipy ligand from κ<sup>2</sup> to κ<sup>1</sup>. It is alternatively proposed that the initial step is full replacement of one bipy ligand with one solvent molecule, to yield 5-coordinate [(bipy)(THF)FeEt<sub>2</sub>]. The title compound, the 5-coordinate [(κ<sup>2</sup>-bipy)(κ<sup>1</sup>-bipy)FeEt<sub>2</sub>], the 5-coordinate [(bipy)(THF)FeEt<sub>2</sub>] and the 6-coordinate [(bipy)(THF)<sub>2</sub>FeEt<sub>2</sub>] complexes have been analyzed in all possible spin states. While [(bipy)<sub>2</sub>FeEt<sub>2</sub>] is diamagnetic, but suggested by the calculation to rather adopt an open-shell (broken-symmetry) singlet with a low spin (<em>S</em> = ½) Fe<sup>III</sup> and non-innocent bipy ligands, [(bipy)<sub>2</sub>]<sup>•-</sup>, the other three systems have a broken-symmetry triplet ground state (<em>S</em> = 1 overall) with an intermediate spin (<em>S</em> = 3/2) Fe<sup>III</sup>. The low computed Gibbs energy cost for the bipy/THF substitution (5.6 kcal mol<sup>-1</sup>) makes [(bipy)(THF)FeEt<sub>2</sub>] a kinetically competent intermediate. Full bipy dissociation prior to the β-H elimination step is also consistent with the previously observed dependence of the decomposition rate on the solvent donor properties.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1039 ","pages":"Article 123787"},"PeriodicalIF":2.1,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713499","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":"Copper (II) oxide immobilized chitosan-alginate modified magnetic bio-nanocatalyst for CN and CC couplings","authors":"Kiran Bagade, Arjun Kumbhar","doi":"10.1016/j.jorganchem.2025.123761","DOIUrl":"10.1016/j.jorganchem.2025.123761","url":null,"abstract":"<div><div>A novel and efficient copper (II) oxide immobilized chitosan-alginate modified magnetic bio-nanocatalyst (CuO@Fe<sub>3</sub>O<sub>4</sub>/CS/Alg) has been designed, synthesized, and employed for C<img>N and C<img>C coupling reactions. Various spectroscopic and microscopic techniques were used to characterize the CuO@Fe<sub>3</sub>O<sub>4</sub>/CS/Alg bio-nanocatalyst. The catalytic activity of CuO@Fe<sub>3</sub>O<sub>4</sub>/CS/Alg has been explored for Chan-Lam and Suzuki-Miyaura coupling reactions under various reaction conditions. A group of substituted biaryls and secondary aryl amines has been synthesized with 80 to 94 % yields. The heterogeneity of the bio-nanocatalyst was examined using a hot filtration test and a reusability study. The bio-nanocatalyst exhibited effective saturation magnetization (56.30 emu/g), which facilitates its easy separation from the reaction mixture by an external magnet. The separated bio-nanocatalyst could be recycled up to six reaction cycles for both the coupling reactions. Eco-benign catalytic system, moderate temperature, and high yields of product in short reaction time are the key features of the present protocol.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1039 ","pages":"Article 123761"},"PeriodicalIF":2.1,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704257","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}
Zana S. Afandi , Tarek A. Yousef , Ahmed S.M. Al-Janabi , Christoph Wagner , Ahmed S. Faihan , Ramy A. Bedier , Hela Ferjani , Abdullah Al-Dakhil , Saad Shaaban , Subhi A. Al-Jibori
{"title":"Exploration of monomeric and dimeric palladacyles complexes: Spectroscopic, biological, molecular docking and X-ray crystal structures of [Pd(PPh3)(bhquin)(sac)]","authors":"Zana S. Afandi , Tarek A. Yousef , Ahmed S.M. Al-Janabi , Christoph Wagner , Ahmed S. Faihan , Ramy A. Bedier , Hela Ferjani , Abdullah Al-Dakhil , Saad Shaaban , Subhi A. Al-Jibori","doi":"10.1016/j.jorganchem.2025.123774","DOIUrl":"10.1016/j.jorganchem.2025.123774","url":null,"abstract":"<div><div>Novel cyclometalated palladium(ІІ) complexes type mono nuclear [Pd(PPh<sub>3</sub>)(bhquin)(sac)](2) (PPh<sub>3</sub>= triphenylphosphine) and binuclear [Pd<sub>2</sub>(sac)<sub>2</sub>(µ-p^p)(bhquin)<sub>2</sub>] (3–7) (p^<em>p</em> = Ph<sub>2</sub>PCH<sub>2</sub>PPh<sub>2</sub> (dppm), Ph<sub>2</sub>P(CH<sub>2</sub>)<sub>2</sub>PPh<sub>2</sub> (dppe), Ph<sub>2</sub>P(CH<sub>2</sub>)<sub>3</sub>PPh<sub>2</sub> (dppp), Ph<sub>2</sub>P(CH<sub>2</sub>)<sub>4</sub>PPh<sub>2</sub> (dppb), (Ph<sub>2</sub>PC<sub>5</sub>H<sub>4</sub>)<sub>2</sub>Fe (dppf) were obtained from the reaction of the binuclear saccharinato complex [Pd(µ-sac)bhquin]<sub>2</sub> (1) (sac = saccharinate, bhquin= deprotonated benzoquinolate ) reacts with one-mole diphosphine or two mole of mono phosphine ligands, respectively. It is worth noting that in complexes 3, 4, and 5, a nitrogen atom of one molecule bhquinuin is trans to the phosphorus atom of the diphosphine, and the other molecule carbon of bhquin is trans to the phosphorus atom of the diphosphine. On the other hand, in complexes 6 and 7, the nitrogen atom of bhquin is trans to the phosphorus atom of the diphosphine. The new complexes were characterized by electric conductance, elemental analysis, and different spectroscopic methods (IR, <sup>1</sup>H-, <sup>31</sup>P-NMR) as well as X-ray crystallography. A comparison between the bond lengths and angles was calculated using Density Functional Theory (DFT). Molecular docking studies were also performed to assay the antibacterial potential of the prepared compounds.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1039 ","pages":"Article 123774"},"PeriodicalIF":2.1,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704256","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 new Pd(II) catalyst supported on magnetic SBA-15 for the Mizoroki-Heck coupling reaction","authors":"Mahsa Sotoude , Yagoub Mansoori , Fatemeh Ghahramani , Abolfazl Bezaatpour , Dolores Esquivel , M․ Angeles Navarro","doi":"10.1016/j.jorganchem.2025.123778","DOIUrl":"10.1016/j.jorganchem.2025.123778","url":null,"abstract":"<div><div>This study details the anchoring of a linear polyamine-Pd(II) complex on magnetite/SBA-15 composite. The synthesis involved sequential treatment of magnetic mesoporous silica with (3-aminopropyl) triethoxysilane (APTES), trichlorotriazine, tetraethylenepentamine (TEPA), PdCl<sub>2</sub>, and sodium acetate, resulting in the formation of Fe<sub>3</sub>O<sub>4</sub>@SBA-TEPA-Pd(II). The supported complex was thoroughly characterized using standard analytical techniques. X-ray photoelectron spectroscopy (XPS) further confirmed the presence of both Pd(II) and Pd(0) species within the material. The catalytic activity of Fe<sub>3</sub>O<sub>4</sub>@SBA-TEPA-Pd(II) was systematically investigated in the Mizoroki-Heck cross-coupling reaction, with a detailed examination of the influences of various reaction parameters. The reaction was optimized using <em>N-</em>methylpyrrolidone (NMP) as the solvent, a 0.36 mol % Pd catalyst, K<sub>2</sub>CO<sub>3</sub> as the base, and a reaction temperature of 120 °C. Under these conditions, the Fe<sub>3</sub>O<sub>4</sub>@SBA-TEPA-Pd(II) catalyst exhibited a broad substrate scope, efficiently reacting with a range of haloarenes (I, Br, Cl) and olefins. The catalyst demonstrated several practical benefits, including facile magnetic separation, high stability, recyclability over six cycles, and minimal palladium leaching of 0.1 %.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1039 ","pages":"Article 123778"},"PeriodicalIF":2.1,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672629","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}
Sara Payamifar, Hamideh Sarreshtehdar Aslaheh, Ahmad Poursattar Marjani
{"title":"A review of the recent application of magnetic silver nanocatalysts as an easily retrievable catalyst in nitroarene reduction","authors":"Sara Payamifar, Hamideh Sarreshtehdar Aslaheh, Ahmad Poursattar Marjani","doi":"10.1016/j.jorganchem.2025.123776","DOIUrl":"10.1016/j.jorganchem.2025.123776","url":null,"abstract":"<div><div>Reducing nitroarenes to aromatic amines is a powerful synthetic organic and industrial chemistry tool to synthesize amine products. In recent years, magnetite nanocatalysts have emerged as a promising and environmentally benign alternative to traditional noble metal catalysts in this reaction. Due to their significant surface area, excellent catalytic activity, and intrinsic magnetic properties, Magnetite nanoparticles facilitate facile separation and recyclability, thereby significantly enhancing the sustainability of the process. Silver nanoparticles (AgNPs) serve as catalysts that significantly improve the rate and selectivity of this transformation. The use of mild reducing agents, such as NaBH<sub>4</sub> or H<sub>2</sub>, combined with these versatile nanocatalysts, facilitates the rapid and selective conversion of nitroarenes under mild conditions. This review highlights the potential of magnetic silver nanocatalysts as cost-effective, reusable, and eco-friendly materials for catalytic nitroarene reduction, offering a promising pathway for greener chemical synthesis. This review summarizes the preparation and applications of magnetic silver nanocatalysts as helpful and environmentally friendly catalysts for the hydrogenation of nitro compound reactions, covering the period from 2020 to 2025.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1038 ","pages":"Article 123776"},"PeriodicalIF":2.1,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655897","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}
Rubina Bibi , Sameen Fatima , Jawaria Sadiq , Muhammad Tariq , Ajaz Hussain , Faiz Rasool , Sana Iqbal , Kausar Hussain Shah , Shabbir Hussain , Muhammad Sirajuddin , Muhammad Yar , Khurshid Ayub
{"title":"Synthesis, computational screening, antidiabetic, antibacterial, DNA, pharmacokinetics/ ADMET analysis and molecular docking studies of pentamethylcyclopentadienyl ruthenium(III) carboxylate complex","authors":"Rubina Bibi , Sameen Fatima , Jawaria Sadiq , Muhammad Tariq , Ajaz Hussain , Faiz Rasool , Sana Iqbal , Kausar Hussain Shah , Shabbir Hussain , Muhammad Sirajuddin , Muhammad Yar , Khurshid Ayub","doi":"10.1016/j.jorganchem.2025.123775","DOIUrl":"10.1016/j.jorganchem.2025.123775","url":null,"abstract":"<div><div>The current study reports synthesis, characterization, computational investigation and biological evaluation of designed pentamethylcyclopentadienyl ruthenium(III) carboxylate complex [Ru*Cp (TA)Cl]. Structural evaluation has been done <em>via</em> FTIR, UV–Visible, <sup>1</sup>HNMR and elemental analysis. The obtained Δυ (υ<sub>as</sub> COO<sup>-</sup> – υ<sub>sm</sub> COO<sup>-</sup>) findings found as 244 cm<sup>-1</sup>, which explore bidendate mode of carboxylate moiety. Quantum computations were performed utilizing the DTF / B3LYP methodology to determine structural parameters. Vibrational frequency computations were performed using basis set (B3LYP / 6–31 G (d, p) LanL2DZ), based on total energy distribution (TED) of vibrational mode, which was calculated using scaled quantum mechanics (SQM). In FMO calculations, lower energy gap [LUMO<img>HOMO] was used to evaluate global reactivity parameters (GPR), charge transfer, and bioactivity. Structural-activity relationship (SAR) was employed to explain how <em>in vitro</em> biological activity results supported in silico findings. The SSDNA-binding constant 3.3 × 10<sup>6</sup> ± 2.73 M<sup>-1</sup> indicated strong biding potential of [Ru*Cp (TA)Cl] with DNA which was corroborated by docking score -6.62 Kcal/mol. Studied complex has considerable antibacterial potency with <em>Bacillus subtilis</em> (5ZW4) exhibiting activity index 90.12 ± 0.07 % (<em>p</em> < 0.05) with 1C50 = 5.43 ± 0.02 mM and binding affinity equal to -9.93 Kcal/mol. The complex has lower α-amylase inhibitory potential compared to conventional drug. Predictive pharmacokinetic parameters indicate that the metal complex has desirable drug-like qualities, making as interesting candidates for future therapeutic development.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1038 ","pages":"Article 123775"},"PeriodicalIF":2.1,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614580","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 design, synthesis, and antibacterial activity of ferrocene-based long-chain quaternary ammonium salts","authors":"Cheng-Hao Yan , Ji-Bin Zhuo , Yan-Hou Geng , Yao-Feng Yuan","doi":"10.1016/j.jorganchem.2025.123777","DOIUrl":"10.1016/j.jorganchem.2025.123777","url":null,"abstract":"<div><div>The paper described the synthesis a series of novel long-chain quaternary ammonium salts based on ferrocene carboxylic acid. The structures of these salts were characterized through <sup>1</sup>H NMR, <sup>13</sup>C NMR, HRMS (ESI), and UV–Vis. Their electrochemical behavior was evaluated through cyclic voltammetry, and the surface properties were assessed by measuring surface tension and conductivity. Additionally, the antimicrobial effects of the target molecules were tested against both Gram-positive bacteria (<em>S. aureus</em>) and Gram-negative bacteria (<em>Escherichia coli</em>). The activity results indicated that increasing the length of the alkyl chain in the compounds significantly decreased the critical micelle concentration and greatly enhanced the antimicrobial efficacy. Furthermore, the introduction of ferrocene improved the antibacterial activity of the compounds against <em>S. aureus</em>. Structurally, the Gemini-type compound <strong>FcCnNNCnFc</strong>, featuring a single-chain <strong>FcCnN</strong> linked by a hexyl group, exhibited a pronounced decrease in critical micelle concentration and a significant improvement in antimicrobial activity. These ferrocene-containing quaternary ammonium salt compounds proposed showed promising potential alternatives for antimicrobial agents or surfactants used in industrial applications.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1039 ","pages":"Article 123777"},"PeriodicalIF":2.1,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665492","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, crystal structure, Hirshfeld surface analysis, DFT studies and DNA binding interactions of N-ferrocenylmethyl-N-(3-cyanophenyl)acetamide","authors":"Touhami Lanez, Elhafnaoui Lanez, Meriem Henni","doi":"10.1016/j.jorganchem.2025.123772","DOIUrl":"10.1016/j.jorganchem.2025.123772","url":null,"abstract":"<div><div>This work reports the synthesis, structural characterization, and biomolecular interaction of a new ferrocene-based molecule, N-ferrocenylmethyl-N-(3-cyanophenyl)acetamide (FcCN). The compound was secured through multi-step synthesis and structurally determined by SC-XRD to confirm a very robust sandwich-type ferrocene core with negligible distortion from the acetamide side chain. Electron Localization Function (ELF) and Localized Orbital Locator (LOL) analyses confirmed localized bonding in the organic backbone and delocalized electron density in the ferrocenyl group. Hirshfeld surface analysis showed that the crystal packing is stabilized mostly by H⋯H (53.0 %) and C⋯H/H⋯C (22.1 %) interactions, with significant contributions from N∙∙∙H and O∙∙∙H hydrogen bonds. Electrochemical measurements indicated a drastic negative shift in redox potential and reduction in peak current upon DNA binding, typical of the formation of a slowly diffusing FcCN-DNA adduct. DFT calculations corroborated the experimental data, with a HOMO–LUMO gap of 3.523 eV indicative of favourable stability and reactivity. Molecular docking predicted high DNA binding affinity (-6.9 kcal/mol) through groove interaction, and molecular dynamics simulation attested to the stability of the complex. These data highlight the prospects of FcCN as a redox-active, DNA-targeting entity and add to the increasing interest in ferrocene derivatives as therapeutic agents.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":"1038 ","pages":"Article 123772"},"PeriodicalIF":2.1,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144631981","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}