Journal of the Iranian Chemical Society最新文献

{"title":"Synthesis, urease inhibition, molecular docking and molecular dynamic simulation of benzimidazole based thiosemicarbazide analogues","authors":"Raghad Alshaikh,&nbsp;Muhammad Taha,&nbsp;Urooba Khan,&nbsp;Fazal Rahim,&nbsp;Abdul Wadood,&nbsp;Maryam Zulfat,&nbsp;Muhammad Nawaz,&nbsp;Khalid Mohammed Khan,&nbsp;Nizam Uddin,&nbsp;Syed Adnan Ali Shah","doi":"10.1007/s13738-026-03585-w","DOIUrl":"10.1007/s13738-026-03585-w","url":null,"abstract":"<div><p>Benzimidazole based thiosemicarbazide analogues were synthesized and screened for urease inhibitory activity. All the synthesized compounds showed varied inhibition potential with IC₅₀ value ranging between (2.80 ± 0.10 to 24.30 ± 1.10 <i>µ</i>M) when compared with the standard thiourea (IC₅₀₌ 21.30 ± 0.80 <i>µ</i>M). Among the series compound <b>5</b>,<b> 7</b>,<b> 8</b> and <b>14</b> exhibited remarkable inhibition values with IC₅₀ values 5.90 ± 0.20, 3.60 ± 0.10, 5.20 ± 0.20 and 2.80 ± 0.10 <i>µ</i>M respectively). Least activity was shown by compound <b>12</b> having IC₅₀ value 24.30 ± 1.10 <i>µ</i>M due to no substitution on phenyl ring. The structure activity relationship has been established for all the synthesized compounds. The structure of comfpounds was elucidated by different spectroscopic techniques. The binding mode of interaction between compound and enzyme was confirmed by molecular docking study.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752216","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":"Using an efficient photocatalyst Fe3O4@SiO2@(CH2)3N(CH2COOH)2-Cu (II) for photoinduced electron transfer (PET) reactions leading to tetrahydroquinoline derivatives","authors":"Atefeh Moshtari-Sarand,&nbsp;Reza Teimouri-Mofrad","doi":"10.1007/s13738-026-03578-9","DOIUrl":"10.1007/s13738-026-03578-9","url":null,"abstract":"<div><p>Harnessing visible light for organic synthesis has garnered significant attention due to its efficiency and eco-friendly nature in producing valuable organic compounds. In this study, a magnetic nano-photocatalyst based on iminodiacetic acid (IDA) was designed and synthesized to facilitate the preparation of tetrahydroquinoline derivatives via a photoinduced electron transfer (PET) mechanism. IDA, serving as both a potent chelating agent and a visible light-sensitizing moiety, was immobilized onto the surface of silica-coated magnetic nanoparticles (Fe₃O₄@SiO₂). This immobilization was achieved using 3-aminopropyltriethoxysilane (APTES) as a coupling agent, which provides terminal amine groups to enhance light absorption. Subsequent complexation yielded the final nano-photocatalyst, designated as Fe₃O₄@SiO₂@(CH₂)₃N(CH₂COOH)₂-Cu (II). Different characterization techniques confirmed the successful synthesis and structural integrity of the nano-photocatalyst. Morphological analyses revealed that the nanoparticles retained their spherical shape post-functionalization. Under visible-light irradiation, the IDA-modified magnetic silica nanoparticles demonstrated exceptional catalytic activity, enabling the high-yield cyclization of tetrahydroquinoline derivatives with conjugated structures at ambient temperature in air. The IDA moiety plays a pivotal role by acting as a strong chelating ligand for transition metals such as copper, while the magnetic core facilitates easy separation and recovery for repeated use. The initial application of this nano-photocatalyst in tetrahydroquinoline synthesis, coupled with its robust reusability, underscores its significant catalytic efficiency. The resulting tetrahydroquinoline derivatives were thoroughly characterized using FT-IR, CHN elemental analysis, ¹H NMR, and ¹³C NMR spectroscopy.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752193","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":"Vanilla and its active constituent vanillin as natural inhibitors of tau and α-synuclein fibril formation","authors":"Afrooz Anbaraki,&nbsp;Mohammad Younes Feizollah Shooshtari,&nbsp;Zahra Dindar,&nbsp;Mahzad Irandoust,&nbsp;Mahya Mohammad-Zaheri,&nbsp;Zahra Mousavi-Jarrahi,&nbsp;Ali Akbar Saboury,&nbsp;Arefeh Seyedarabi","doi":"10.1007/s13738-026-03574-z","DOIUrl":"10.1007/s13738-026-03574-z","url":null,"abstract":"<div><p>Neurodegenerative disorders such as Alzheimer’s disease (AD) and Parkinson’s disease (PD) are characterized by pathological deposition of tau and α-synuclein proteins, respectively. In this research, we investigated the therapeutic potential of the volatile compounds of vanilla and its primary constituent vanillin on the fibrillation process of tau and α-synuclein. Volatile molecules were introduced as vapour at a natural rate of diffusion, and their effects were evaluated using experimental techniques such as ThT and ANS fluorescence spectroscopies, circular dichroism spectroscopy, atomic force microscopy, gel electrophoresis and MTT assay. The results of this study indicated the promising inhibitory effects of vanilla and vanillin on the formation of tau and α-synuclein fibrillar structures. The inhibitory effects of vanilla and vanillin were accompanied by the formation of intermediate and oligomeric species (linear and granular) with lower toxicity when compared to tau and α-synuclein fibril samples and preserving the native conformation of the proteins to some extent. Notably, vanilla exhibited higher anti-fibrillary properties on α-synuclein compared to tau protein, suggesting greater potential for therapeutic intervention in PD. The superior effects of vanilla over vanillin may be attributed to the presence of additional volatile compounds in vanilla. These findings highlight the potential of vanilla and vanillin alone as neuroprotective agents in the management of AD and PD.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752190","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":"Electronic transport characteristics of (Z)-2-allylidene-4a,8a-dihydronaphthalen-1(2H)-one as a potential optical molecular switch: a DFT–NEGF study","authors":"Sina Shadram,&nbsp;Vahidreza Darugar,&nbsp;Mahmood Akbari","doi":"10.1007/s13738-026-03584-x","DOIUrl":"10.1007/s13738-026-03584-x","url":null,"abstract":"<div><p>In this work, the electronic transport characteristics of a photochromic molecular system are investigated using the combined density functional theory (DFT) and nonequilibrium Green’s function (NEGF) formalism. The studied molecule undergoes a reversible photoinduced isomerization between its two forms under ultraviolet or visible light irradiation. A comprehensive analysis is performed of the current–voltage (I–V) characteristics, the electronic transmission spectra T(E), the effect of different electrode materials (Au, Ag, and Pt) on charge transport, the ON/OFF current ratio, and the spatial distributions of the molecular projected self-consistent Hamiltonian (MPSH) orbitals for both isomeric forms. The microscopic origin of the switching behavior is elucidated in terms of structural variations, the energetic positions and spatial delocalization of the frontier molecular orbitals, and changes in the HOMO–LUMO energy gap. The results demonstrate that the transformation from the dark to the colored form induces a pronounced transition from a high-conductance ON state to a low-conductance OFF state. Moreover, substantial variations in the transport properties are observed depending on the metal–molecule contact configuration. These findings highlight the strong structure–transport relationship in diarylethene-based (photochromic) molecular systems and provide valuable guidelines for the design and optimization of next-generation optoelectronic molecular devices.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-026-03584-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering NiO/ZnO/Co3O4/MXene nanocomposites via hydrothermal route for next generation supercapacitor","authors":"Saqlain Haider,&nbsp;Waqas Ahmad,&nbsp;Muhammad Suleman Ahmad,&nbsp;Hafeez Ur Rehman,&nbsp;Muhammad Ehsan Mazhar,&nbsp;Khizra Waheed,&nbsp;Javed Ahmad,&nbsp;Fatima Nazir,&nbsp;Afaf Khadr Alqorashi,&nbsp;Waseem Abbas","doi":"10.1007/s13738-026-03575-y","DOIUrl":"10.1007/s13738-026-03575-y","url":null,"abstract":"<div><p>In this study, a mixed metal oxide nanocomposite of NiO/ZnO/Co₃O₄ and its MXene based hybrid composite were synthesized via a hydrothermal reaction for electrochemical energy storage applications. X-ray diffraction (XRD) confirmed the formation of crystalline multiphase oxide structure, while Scanning Electron Microscopy (SEM) revealed irregular and non-uniform nanoparticle. Energy-dispersive X-ray spectroscopy (EDS) mapping confirm uniform and homogenous distribution of Ni, Zn, Co and other constitute in nanocomposite. Electrochemical performance was evaluated using galvanostatic charge-discharge (GCD), Electrochemical Impedance Spectroscopy (EIS), and Cyclic Voltammetry (CV). From CV analysis, NiO/ZnO/Co₃O₄ exhibits specific capacitance of 988 Fg⁻¹ within potential window of 0–0.6 V, which further enhance to 1402 F g⁻¹ (0–0.6 V) when hybridized with MXene, proving beneficial impact of MXene in enhancing capacitive behavior. Based on GCD analysis, NiO/ZnO/Co₃O₄/MXene composite yields excellent specific capacitance of 1128.34 Fg^− 1 at 1 Ag^− 1 (0–0.6 V) with maximum cycling stability of 86.57% at 7,000 cycles, thus providing remarkable rate capabilities. EIS findings reveals, decrease in charge-transfer resistance, indicating improves charge-transfer efficiency due to higher electrical conductivity. MXene incorporation, suggests improved electrical conductivity and faster charge-transfer kinetics. These results indicate that the NiO/ZnO/Co₃O₄/MXene hybrid is a promising electrode material for high-performance electrochemical energy storage applications.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752191","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 investigation of in vitro cytotoxic potential of some new complexes containing morpholine moiety","authors":"Majid Rezaeivala,&nbsp;Hadis Hakimi,&nbsp;Serap Şahin,&nbsp;Ozan Kılıçkaya,&nbsp;Mehdi Bayat,&nbsp;Ehsan Alavipour","doi":"10.1007/s13738-026-03540-9","DOIUrl":"10.1007/s13738-026-03540-9","url":null,"abstract":"<div><p>In this work, a Schiff base ligand, 2-((3-(2-morpholinoethylamino)-N3-((pyridine-2-yl)methyl)propylimino)methyl)pyridine (H-16), was synthesized from the reaction of N1-(3-morpholinopropyl)-N1-((pyridine-2-yl)methyl)ethane-1,2-diamine (H-15) and pyridine-2-carbaldehyde. Its reduced Schiff base ligand, N1-(2-morpholinoethyl)-N1,N3-bis(pyridin-2-ylmethyl)propane-1,3-diamine (H-17), was also prepared. Metal complexes were synthesized by reacting the ligands with metal salts in ethanol, and the resulting products were characterized by elemental analysis, FT-IR, ESI-MS, and ¹H and ¹³C NMR spectroscopy. All synthesized compounds were tested <i>in vitro</i> to evaluate their cytotoxicity against DU-145, HeLa, HT-29, MCF-7, MDA-MB-231, PANC-1, PC-3, and U-87 cancer cells, or non-cancerous cell line (L-929). Cell viability was estimated using the MTT assay. Compounds with Ag⁺ and Cd²⁺ as central metal ions showed lowest the IC₅₀ values (&lt; 20 µM), indicating higher cytotoxic activity. These compounds also exhibited higher cytotoxicty than cisplatin against the tested cancer cell lines. It was found that the compounds did not exhibit any cytotoxic activity against HeLa and MCF-7 cancer cells and L-929 non-cancer cells even the highest concentration (20 µM). Among the set of tested compounds with Ag⁺ and Cd²⁺ ions, the best selectivity index was observed for DU-145, HT-29, MDA-MB-231, PANC-1, PC-3, and U-87 cells (SI &gt; 1.00). The nature of metal–ligand bonding in the complexes were investigated by Natural Bond Orbital analysis, Energy Decomposition Analysis and Energy Decomposition Analysis using Natural Orbitals for Chemical Valence variation.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752189","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":"Sustainable organometallic catalysis using caffeine-derived NHC–Cu Complexes: toward an efficient and green approach to A3-coupling reactions","authors":"Fatemeh Pirani,&nbsp;Hossein Eshghi","doi":"10.1007/s13738-026-03579-8","DOIUrl":"10.1007/s13738-026-03579-8","url":null,"abstract":"<div><p>A highly efficient and environmentally considerate strategy for A³-coupling reactions has been developed utilizing a novel copper-NHC complex derived from caffeine as the catalyst. Under optimized conditions, a multicomponent coupling reaction involving benzyl alcohol or benzaldehyde, morpholine, and phenylacetylene was performed, yielding propargylamines in excellent yields of up to 91% within 12 h. The Cu–NHC complex, synthesized from an ethylated caffeine (9-ethyl-1,3,7-trimethylxanthinium iodide) precursor, demonstrated remarkable catalytic activity under mild, additive-free conditions. Furthermore, the sustainable caffeine scaffold is anticipated to align with green chemistry principles, consequently minimizing toxic waste generation and energy consumption. This method offers several advantages, including a short reaction time, high yield, easy work-up. This caffeine-derived Cu–NHC complex establishes a sustainable catalytic system.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752192","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":"Design of experiments (DoE) driven stability indicating RP-HPLC method development and validation of an anticancer drug, apatinib","authors":"Swati D. Raysing,&nbsp;Ganesh S. Deshmukh,&nbsp;Amod S. Patil,&nbsp;Shailesh S. Chalikwar","doi":"10.1007/s13738-026-03581-0","DOIUrl":"10.1007/s13738-026-03581-0","url":null,"abstract":"<div><p>This study focuses on developing and validating a stability-indicating reverse-phase high-performance liquid chromatography (RP-HPLC) method for quantifying the anticancer drug apatinib. A Design of Experiments (DoE) approach was employed to optimize key chromatographic parameters, including mobile phase composition and flow rate, enhancing the method’s robustness and efficiency. The optimized method was validated following ICH Q2R1 guidelines, assessing specificity, linearity, precision, robustness, ruggedness, and sensitivity. It demonstrated excellent linearity (R² &gt; 0.996), with low limits of detection (LOD) and quantification (LOQ), confirming high sensitivity. Recovery studies showed 98–102% accuracy, and percentage relative standard deviation (%RSD) values for intra- and inter-day precision were below 2%, ensuring reproducibility. Forced degradation under various stress conditions confirmed the method’s ability to distinguish apatinib from its degradation products, validating its stability-indicating capability. The developed method effectively separates the drug from impurities and degradants, proving suitable for routine quality control. This DoE-optimized RP-HPLC method offers a robust, precise, and regulatory-compliant analytical tool for ensuring the quality of apatinib in both bulk and formulated products.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752405","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":"Facile fabrication of polymer-based Fe3O4/HAp/PAA/PAM nanohybrid and it’s application for removal of dye","authors":"Rui Wu,&nbsp;Guanghui Tian,&nbsp;Cunfang Liu,&nbsp;Yapeng Li","doi":"10.1007/s13738-026-03583-y","DOIUrl":"10.1007/s13738-026-03583-y","url":null,"abstract":"<div><p>The controlled synthesis of hybrids nanoparticles (NPs) and polymer have received significant attention for application in environment. In the paper, green and multifunctional polymer-based Fe₃O₄ /hydroxyapatite (HAp)/polyacrylic acid (PAA)/ polyacrylamide (PAM) nanohybrids with magnetism was fabricated by polymerization. The obtained materials (Fe₃O₄/HAp/PAA/PAM) was characterized by hysteresigraph, X-Ray diffractometer (XRD), infrared spectrometer (IR), energy dispersive spectroscopy (EDS), mapping, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), vibrating sample magnetometer (VSM). The decontaminating performance of the nanohybrids was evaluated by adsorption methylene blue (MB). Adsorption kinetics and adsorption isotherms were employed to examine the adsorption behavior. The results showed that the adsorption process fitted the Langmuir isotherm and pseudo-second-order kinetic model and Fe₃O₄/HAp/PAA/ PAM displayed appreciable adsorption efficiency. The adsorption mechanism was also presumed. The removal of dye mainly attributed to polymer with multifunctional groups and the special structure of HAp. Moreover, it is facile to retrieve due to the incorporation of Fe₃O₄ with strong magnetism. It proposed a novel route to design and fabricate multifunctional nanohybrid adsorbent for removal of dye with high capacity.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752406","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":"Hetero-bimetallic M(II)/Hg(II) complexes (M = Ni and Cu) with unsymmetrical Schiff base and ancillary thiocyanate ligands: synthesis, crystal structures, DFT calculations and Hirshfeld surface analysis","authors":"Soraia Meghdadi,&nbsp;Kurt Mereiter,&nbsp;Mona Majedi,&nbsp;Vahideh Asadi,&nbsp;Mehdi Amirnasr","doi":"10.1007/s13738-026-03565-0","DOIUrl":"10.1007/s13738-026-03565-0","url":null,"abstract":"<div><p>Two new heterobimetallic complexes, [(CuL)₂Hg(SCN)₂] (<b>1</b>) and [(NiL)Hg(μ_1,3-SCN)(SCN)]₂ (<b>2</b>), were synthesized by the reaction of Hg(SCN)₂ with [CuL] and [NiL] as “metalloligands” toward Hg, where H₂L is the unsymmetrical Schiff base = <i>N-</i>naphthylidene-<i>N'</i>-salicylidene-2-aminobenzylimine. Both complexes were fully characterized and their crystal structures were determined by single-crystal X-ray diffraction. In the heterotrinuclear centrosymmetric complex <b>1,</b> the central Hg atom, located on an inversion center, exhibits a distorted octahedral coordination environment. It is bonded to four bridging phenoxo oxygen atoms from two [CuL] metalloligands and two mutually trans S-bound terminal thiocyanate anions. In the heterotetranuclear complex <b>2,</b> each Hg(II) ion adopts a distorted square-pyramidal HgO₂S₂N geometry, being coordinated by two bridging phenoxo oxygen atoms of one [NiL] unit, one S-bound terminal thiocyanate, and one S and one N atom of two bridging thiocyanate ligands. The Hg‧‧‧N in complex <b>2</b> is a noncovalent contact that exemplifies an intramolecular spodium bond (SpB). The Cu(II) and Ni(II) centers display distorted square-planar coordination geometries. The crystal packing of both complexes is mainly governed by intermolecular π···π stacking interactions of the coordinated Schiff base ligand, leading to two-dimensional stacked network architectures. Density functional theory (DFT) calculations indicate a triplet ground state for <b>1</b> and a singlet ground state for <b>2</b>. Hirshfeld surface analyses (HSA) were employed to visualize the dominant non-covalent intermolecular interactions and their contributions to the crystal packing. The HSA and the two-dimensional fingerprint plots (2D-FP) reveal that H···H and C···H/H···C contacts are the principal interactions stabilizing the crystal lattices. The electrochemical behavior of the compounds is also reported and discussed.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752404","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}