Pub Date : 2026-01-14DOI: 10.1016/j.ica.2026.123083
Seema Nagarajan, Ankit Kumar Srivastava, Samudranil Pal
Reaction of Co(ClO4)2·6H2O, N,N′-bis(salicylidene)-2,2-dimethyl-1,3-propanediamine (H2L, where 2 Hs stand for the two phenolic protons) and NEt3 in 1:1:2 mol ratio in acetonitrile under aerobic conditions at 298 K produced [Co2(μ2-OH)2(L)2] (1), [Co(L′)2]ClO4 (2), and [Co3(μ3-O)(μ2-OH)(μ2-L)2(L′)]ClO4·2H2O (3·2H2O) (HL′ = N-salicylidene-2-methyl-2-(2H-1,3-benzoxazine-2-yl)propylamine, where H denotes the phenolic proton). All three complexes were characterized by ESI-MS, IR and UV–Vis spectroscopic, and X-ray crystallographic measurements. The physical characteristics and the X-ray structures are consistent with the molecular formulas and +3 oxidation state of the metal centers in all three complexes. The structures revealed that one of the two 2-((methyleneimino)methyl)phenol (–CH2N=CHC6H4OH) arms of H2L is changed to 2H-1,3-benzoxazine, leading to the formation of HL′. The ON2O-donor (L)2− occupies one axial and three meridional positions in both 1 and 3·2H2O, while the transformed ligand (L′)− acts as a facially coordinating N2O-donor in both 2 and 3·2H2O. The metal centers are in distorted octahedral N2O4 coordination spheres in 1 and 3·2H2O. In contrast, the metal center has a distorted octahedral N4O2 coordination environment in 2. Based on EPR and ESI-MS studies, a mechanism for the observed ligand transformation via metal-assisted alkyl C–H activation followed by C–O bond formation involving a radical intermediate has been proposed.
{"title":"Mono-, di-, and trinuclear cobalt(III) complexes with a H2salpn derivative: metal-assisted ligand transformation leading to the unusual formation of 2H-1,3-benzoxazine ring","authors":"Seema Nagarajan, Ankit Kumar Srivastava, Samudranil Pal","doi":"10.1016/j.ica.2026.123083","DOIUrl":"10.1016/j.ica.2026.123083","url":null,"abstract":"<div><div>Reaction of Co(ClO<sub>4</sub>)<sub>2</sub>·6H<sub>2</sub>O, <em>N</em>,<em>N′</em>-bis(salicylidene)-2,2-dimethyl-1,3-propanediamine (H<sub>2</sub>L, where 2 Hs stand for the two phenolic protons) and NEt<sub>3</sub> in 1:1:2 mol ratio in acetonitrile under aerobic conditions at 298 K produced [Co<sub>2</sub>(μ<sub>2</sub>-OH)<sub>2</sub>(L)<sub>2</sub>] (<strong>1</strong>), [Co(L′)<sub>2</sub>]ClO<sub>4</sub> (<strong>2</strong>), and [Co<sub>3</sub>(μ<sub>3</sub>-O)(μ<sub>2</sub>-OH)(μ<sub>2</sub>-L)<sub>2</sub>(L′)]ClO<sub>4</sub>·2H<sub>2</sub>O (<strong>3</strong>·2H<sub>2</sub>O) (HL′ = <em>N</em>-salicylidene-2-methyl-2-(2H-1,3-benzoxazine-2-yl)propylamine, where H denotes the phenolic proton). All three complexes were characterized by ESI-MS, IR and UV–Vis spectroscopic, and X-ray crystallographic measurements. The physical characteristics and the X-ray structures are consistent with the molecular formulas and +3 oxidation state of the metal centers in all three complexes. The structures revealed that one of the two 2-((methyleneimino)methyl)phenol (–CH<sub>2</sub>N=CHC<sub>6</sub>H<sub>4</sub>OH) arms of H<sub>2</sub>L is changed to 2H-1,3-benzoxazine, leading to the formation of HL′. The ON<sub>2</sub>O-donor (L)<sup>2−</sup> occupies one axial and three meridional positions in both <strong>1</strong> and <strong>3</strong>·2H<sub>2</sub>O, while the transformed ligand (L′)<sup>−</sup> acts as a facially coordinating N<sub>2</sub>O-donor in both <strong>2</strong> and <strong>3</strong>·2H<sub>2</sub>O. The metal centers are in distorted octahedral N<sub>2</sub>O<sub>4</sub> coordination spheres in <strong>1</strong> and <strong>3</strong>·2H<sub>2</sub>O. In contrast, the metal center has a distorted octahedral N<sub>4</sub>O<sub>2</sub> coordination environment in <strong>2</strong>. Based on EPR and ESI-MS studies, a mechanism for the observed ligand transformation via metal-assisted alkyl C–H activation followed by C–O bond formation involving a radical intermediate has been proposed.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123083"},"PeriodicalIF":3.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035663","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}
Pub Date : 2026-01-14DOI: 10.1016/j.ica.2026.123080
Sondos A.J. Almahmoud , Md. Mohon Shek , Soad S. Alzahrani , Md. Shakil Hossen , Wisnu Arfian A. Sudjarwo , Asma Rshood Alshraim , A.F.M. Motiur Rahman , Abdullah Alodhayb , Shofiur Rahman , Paris E. Georghiou
Mercury contamination in the natural environment and from industrial products and their by-products poses well-documented public health concerns due to its toxicity, persistence, and bioaccumulation. The present study reports on the synthesis and properties of the symmetrical bis-Schiff base ligand, (1E,1E′)-N,N′-(1,4-phenylene)bis(1-(pyridin-2-yl)methanimine) (“NPIL”), which exhibits a rapid and distinct colorless to dark yellow colorimetric change upon complexation with Hg2+ ions in DMSO media, enabling naked-eye detection. UV–Vis titration in DMSO revealed a strong association constant (Ka = 4.8 × 103 M−1) and a low detection limit (LOD) of 0.027 μM and a quantification limit (LOQ) of 23 μM. The LOD is substantially below Health Canada's recommended value of 2.48 μM. The coordination of Hg2+ via the ligand's imine and pyridine nitrogen atoms, as ascertained from 1H NMR titration experiments in DMSO‑d6 suggested 2:1, 2:2, and 4:4 metal-to-ligand stoichiometries. Density functional theory (DFT) calculations were performed for several conformations of the host ligand NPIL and its complexes with HgCl₂ in DMSO. The binding interaction energies showed that of four possible “A-D" conformations of NPIL examined, a 2:1 HgCl2 complex with the All-cisD conformation (−113.30 kJ·mol−1) is more stable than the 2:1 HgCl2 complex with the Cis-trans-cisC conformation (−111.50 kJ·mol−1) due to strong ligand-to-metal charge transfer and stabilizing noncovalent interactions. The combination of high sensitivity, selective optical response, and its simple synthesis makes NPIL a suitable candidate as a cost-effective UV–vis probe for mercury ion detection.
{"title":"Experimental and DFT study of the bis-Schiff base N,N′-pyridyl-imine ligand as a probe for Hg2+ in DMSO solvent","authors":"Sondos A.J. Almahmoud , Md. Mohon Shek , Soad S. Alzahrani , Md. Shakil Hossen , Wisnu Arfian A. Sudjarwo , Asma Rshood Alshraim , A.F.M. Motiur Rahman , Abdullah Alodhayb , Shofiur Rahman , Paris E. Georghiou","doi":"10.1016/j.ica.2026.123080","DOIUrl":"10.1016/j.ica.2026.123080","url":null,"abstract":"<div><div>Mercury contamination in the natural environment and from industrial products and their by-products poses well-documented public health concerns due to its toxicity, persistence, and bioaccumulation. The present study reports on the synthesis and properties of the symmetrical bis-Schiff base ligand, (<em>1E,1E′</em>)-<em>N,N′</em>-(1,4-phenylene)bis(1-(pyridin-2-yl)methanimine) (“<strong>NPIL”</strong>), which exhibits a rapid and distinct colorless to dark yellow colorimetric change upon complexation with Hg<sup>2+</sup> ions in DMSO media, enabling naked-eye detection. UV–Vis titration in DMSO revealed a strong association constant (<em>K</em>a = 4.8 × 10<sup>3</sup> M<sup>−1</sup>) and a low detection limit (LOD) of 0.027 μM and a quantification limit (LOQ) of 23 μM. The LOD is substantially below Health Canada's recommended value of 2.48 μM. The coordination of Hg<sup>2+</sup> via the ligand's imine and pyridine nitrogen atoms, as ascertained from <sup>1</sup>H NMR titration experiments in DMSO‑<em>d</em><sub>6</sub> suggested 2:1, 2:2, and 4:4 metal-to-ligand stoichiometries. Density functional theory (DFT) calculations were performed for several conformations of the host ligand <strong>NPIL</strong> and its complexes with HgCl₂ in DMSO. The binding interaction energies showed that of four possible “<strong><em>A</em></strong>-<strong><em>D</em></strong>\" conformations of <strong>NPIL</strong> examined, a 2:1 HgCl<sub>2</sub> complex with the <em>All-cis</em> <strong>D</strong> conformation (−113.30 kJ·mol<sup>−1</sup>) is more stable than the 2:1 HgCl<sub>2</sub> complex with the <em>Cis-trans-cis</em> <strong>C</strong> conformation (−111.50 kJ·mol<sup>−1</sup>) due to strong ligand-to-metal charge transfer and stabilizing noncovalent interactions. The combination of high sensitivity, selective optical response, and its simple synthesis makes <strong>NPIL</strong> a suitable candidate as a cost-effective UV–vis probe for mercury ion detection.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123080"},"PeriodicalIF":3.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035765","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}
Hydroboration of alkenes offers an atom-economical method for producing alkylboronates, which are valuable intermediates in organic synthesis. We report the development of a single-site iron(II) hydride species supported by bipyridine-functionalized UiO metal-organic frameworks (bpy-UiO-FeH2), which serves as a highly active heterogeneous catalyst for selective anti-Markovnikov hydroboration of alkenes. The catalyst yields anti-Markovnikov boronate ester products with up to 94% selectivity at 60 °C and exhibits broad substrate compatibility, accommodating alkenes with diverse substitution patterns and functional groups. In comparison to its homogeneous counterpart (bipyridine–Fe), bpy-UiO-FeH2 demonstrates superior activity, enhanced selectivity, and excellent recyclability due to the active site isolation of the mononuclear bpy–FeH2 species within the MOF scaffold, which suppresses intermolecular decomposition pathways. Detailed mechanistic studies on styrene hydroboration, supported by control experiments, spectroscopic analyses, and computational investigations, revealed key insights into the catalytic pathway. This study underscores the potential of MOF-supported earth-abundant metal catalysts for environmentally friendly organic transformations.
{"title":"Regioselective hydroboration of alkenes by metal-organic framework confined mononuclear bipyridyl–iron hydride catalyst","authors":"Aditya Kumar , Rahul Kalita , Poorvi Gupta, Bharti Rana, Manav Chauhan, Kuntal Manna","doi":"10.1016/j.ica.2026.123082","DOIUrl":"10.1016/j.ica.2026.123082","url":null,"abstract":"<div><div>Hydroboration of alkenes offers an atom-economical method for producing alkylboronates, which are valuable intermediates in organic synthesis. We report the development of a single-site iron(II) hydride species supported by bipyridine-functionalized UiO metal-organic frameworks (bpy-UiO-FeH<sub>2</sub>), which serves as a highly active heterogeneous catalyst for selective anti-Markovnikov hydroboration of alkenes. The catalyst yields anti-Markovnikov boronate ester products with up to 94% selectivity at 60 °C and exhibits broad substrate compatibility, accommodating alkenes with diverse substitution patterns and functional groups. In comparison to its homogeneous counterpart (bipyridine–Fe), bpy-UiO-FeH<sub>2</sub> demonstrates superior activity, enhanced selectivity, and excellent recyclability due to the active site isolation of the mononuclear bpy–FeH<sub>2</sub> species within the MOF scaffold, which suppresses intermolecular decomposition pathways. Detailed mechanistic studies on styrene hydroboration, supported by control experiments, spectroscopic analyses, and computational investigations, revealed key insights into the catalytic pathway. This study underscores the potential of MOF-supported earth-abundant metal catalysts for environmentally friendly organic transformations.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123082"},"PeriodicalIF":3.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035764","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}
Pub Date : 2026-01-10DOI: 10.1016/j.ica.2026.123076
Debashree Das , Sampurna Bhattacharya , Shalmali Basu , Saptydeep Das , Ujjal Das , David J. Morgan , Kamalika Sen
A novel folic acid-conjugated composite nanoparticle containing Cu on TeO2 (FA-NC) was developed via a green synthetic route for targeted cancer theranostics. The nanocomposite exhibited strong fluorescence, enabling sensitive detection of folate receptor-positive HeLa cells with a detection limit of 1.82 × 103 cells/mL. XPS analyses confirmed the transformation of Cu2+ to Cu0, and successful surface modification with folic acid was confirmed using Raman spectroscopy. The nanocomposite demonstrated selective imaging of HeLa cells over HaCaT cells, confirming receptor-specific targeting. Furthermore, FA-NC exhibited antiproliferative activity towards HeLa cells with an IC50 of 15 μg/mL. A moderate DNA binding affinity (Kd = 69.2 μM) suggested groove-binding interaction. These results highlight FA-NC as a cost-effective, biocompatible, and dual-functional nanomaterial for simultaneous imaging and therapy of folate receptor-positive cancer cells.
{"title":"Theranostics of folic acid conjugated cu on Te nanocomposite: Fluorescence sensing, imaging and selective cytotoxicity towards HeLa cells1","authors":"Debashree Das , Sampurna Bhattacharya , Shalmali Basu , Saptydeep Das , Ujjal Das , David J. Morgan , Kamalika Sen","doi":"10.1016/j.ica.2026.123076","DOIUrl":"10.1016/j.ica.2026.123076","url":null,"abstract":"<div><div>A novel folic acid-conjugated composite nanoparticle containing Cu on TeO<sub>2</sub> (FA-NC) was developed via a green synthetic route for targeted cancer theranostics. The nanocomposite exhibited strong fluorescence, enabling sensitive detection of folate receptor-positive HeLa cells with a detection limit of 1.82 × 10<sup>3</sup> cells/mL. XPS analyses confirmed the transformation of Cu<sup>2+</sup> to Cu<sup>0</sup>, and successful surface modification with folic acid was confirmed using Raman spectroscopy. The nanocomposite demonstrated selective imaging of HeLa cells over HaCaT cells, confirming receptor-specific targeting. Furthermore, FA-NC exhibited antiproliferative activity towards HeLa cells with an IC<sub>50</sub> of 15 μg/mL. A moderate DNA binding affinity (K<sub>d</sub> = 69.2 μM) suggested groove-binding interaction. These results highlight FA-NC as a cost-effective, biocompatible, and dual-functional nanomaterial for simultaneous imaging and therapy of folate receptor-positive cancer cells.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123076"},"PeriodicalIF":3.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975669","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}
Acylthiourea ligands have garnered significant attention for their structural versatility and rich coordination chemistry, attributed to the presence of both hard (N,O) and soft (S) donor atoms within their frameworks. In organoruthenium(II) complexes, these ligands predominantly coordinate in a monodentate fashion via the thiocarbonyl sulfur, particularly in nonpolar or moderately polar solvents. However, under polar protic or basic conditions, bidentate coordination involving (N,S) or (O,S) donor sets becomes favorable, driven by deprotonation of the amide moiety. In Ru(II)–arene acylthiourea complexes, ligands bearing a primary thioamide functionality preferentially adopt an (N,S) bidentate coordination mode, whereas those incorporating a secondary thioamide moiety predominantly exhibit (O,S) bidentate chelation. Binuclear Ru(II)–arene complexes are obtained with specifically designed acylthiourea ligands, wherein one Ru center is coordinated through an (S,N) chelation mode while the second Ru center is bound via (O,S) chelation. This diversity in coordination modes underscores the structural adaptability of acylthiourea ligands and supports their broad applicability in the design of functional metal complexes for use in catalysis, materials development, and bioinorganic chemistry. This review provides a critical analysis of the general synthetic methodologies employed for the preparation of acylthiourea ligands and evaluates their coordination behavior and binding modes within organoruthenium complexes. This review also focuses on the effects of ligand design, solvent polarity, reaction pH, and thioamide substitution patterns on the coordination behavior of acylthiourea ligands in Ru(II) complexes.
{"title":"Acylthiourea ligands in Ru(II)–arene chemistry: Coordination modes, structural insights, solvent and pH effects","authors":"Amir Karim , Rahime Eshaghi Malekshah , Najeeb Ullah , Sodio C.N. Hsu","doi":"10.1016/j.ica.2026.123077","DOIUrl":"10.1016/j.ica.2026.123077","url":null,"abstract":"<div><div>Acylthiourea ligands have garnered significant attention for their structural versatility and rich coordination chemistry, attributed to the presence of both hard (N,O) and soft (S) donor atoms within their frameworks. In organoruthenium(II) complexes, these ligands predominantly coordinate in a monodentate fashion <em>via</em> the thiocarbonyl sulfur, particularly in nonpolar or moderately polar solvents. However, under polar protic or basic conditions, bidentate coordination involving (N,S) or (O,S) donor sets becomes favorable, driven by deprotonation of the amide moiety. In Ru(II)–arene acylthiourea complexes, ligands bearing a primary thioamide functionality preferentially adopt an (N,S) bidentate coordination mode, whereas those incorporating a secondary thioamide moiety predominantly exhibit (O,S) bidentate chelation. Binuclear Ru(II)–arene complexes are obtained with specifically designed acylthiourea ligands, wherein one Ru center is coordinated through an (S,N) chelation mode while the second Ru center is bound <em>via</em> (O,S) chelation. This diversity in coordination modes underscores the structural adaptability of acylthiourea ligands and supports their broad applicability in the design of functional metal complexes for use in catalysis, materials development, and bioinorganic chemistry. This review provides a critical analysis of the general synthetic methodologies employed for the preparation of acylthiourea ligands and evaluates their coordination behavior and binding modes within organoruthenium complexes. This review also focuses on the effects of ligand design, solvent polarity, reaction pH, and thioamide substitution patterns on the coordination behavior of acylthiourea ligands in Ru(II) complexes.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123077"},"PeriodicalIF":3.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035754","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}
Pub Date : 2026-01-08DOI: 10.1016/j.ica.2026.123067
Baban Dey , SK Safdar Hossain , Hayat Khan , Akbar Niaz , Arup Choudhury , Duck-Joo Yang
Paraquat (PQ) is a poisonous insecticide, even at low concentrations, but it is widely used as an agricultural weed killer. As a consequence, we are constantly exposed to PQ through our diet. Therefore, quantitative and qualitative monitoring of this insecticide in vegetables and fruits before consumption is necessary. In this work, a flexible hybrid film was synthesized by growing manganese metal organic frameworks (Mn-MOFs) on a highly conductive graphene film (GRF) using one-step solvothermal method and was explored as a sensor electrode for the electrochemical detection of PQ for the first time. The as-prepared hybrid films were characterized using different morphological and spectroscopic techniques. Different electrochemical approaches were used to assess the electrocatalytic ability of the Mn-MOF/GRF hybrid. The Mn-MOF@GRF sensor electrode displayed impressive performance in detecting PQ, with a wide linear detection range from 0.05 to 350 μM and an excellent sensitivity of 63.44 μA μM−1 cm−2. The sensor electrode further demonstrated a lower limit of detection (LOD) and quantification (LOQ) of 2.9 and 9.03 nM, respectively, with decent reproducibility, and robust anti-interference characteristics. In real-time samples analysis, the hybrid sensor electrode achieved a recovery rate in the range of 96.4–105.4% for apple juice and hand-pump drinking water samples, which is close to the recovery rate of 95.2–105.7% achieved by HPLC method for the same samples. Therefore, this flexible sensor electrode has the potential to be used to fabricate portable electrochemical biosensors for monitoring paraquat in foods.
{"title":"Manganese MOF deposited on graphene film for effective electrochemical detection of paraquat in drinking water and fruit juice","authors":"Baban Dey , SK Safdar Hossain , Hayat Khan , Akbar Niaz , Arup Choudhury , Duck-Joo Yang","doi":"10.1016/j.ica.2026.123067","DOIUrl":"10.1016/j.ica.2026.123067","url":null,"abstract":"<div><div>Paraquat (PQ) is a poisonous insecticide, even at low concentrations, but it is widely used as an agricultural weed killer. As a consequence, we are constantly exposed to PQ through our diet. Therefore, quantitative and qualitative monitoring of this insecticide in vegetables and fruits before consumption is necessary. In this work, a flexible hybrid film was synthesized by growing manganese metal organic frameworks (Mn-MOFs) on a highly conductive graphene film (GRF) using one-step solvothermal method and was explored as a sensor electrode for the electrochemical detection of PQ for the first time. The as-prepared hybrid films were characterized using different morphological and spectroscopic techniques. Different electrochemical approaches were used to assess the electrocatalytic ability of the Mn-MOF/GRF hybrid. The Mn-MOF@GRF sensor electrode displayed impressive performance in detecting PQ, with a wide linear detection range from 0.05 to 350 μM and an excellent sensitivity of 63.44 μA μM<sup>−1</sup> cm<sup>−2</sup>. The sensor electrode further demonstrated a lower limit of detection (LOD) and quantification (LOQ) of 2.9 and 9.03 nM, respectively, with decent reproducibility, and robust anti-interference characteristics. In real-time samples analysis, the hybrid sensor electrode achieved a recovery rate in the range of 96.4–105.4% for apple juice and hand-pump drinking water samples, which is close to the recovery rate of 95.2–105.7% achieved by HPLC method for the same samples. Therefore, this flexible sensor electrode has the potential to be used to fabricate portable electrochemical biosensors for monitoring paraquat in foods.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123067"},"PeriodicalIF":3.2,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950249","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}
Pub Date : 2026-01-06DOI: 10.1016/j.ica.2026.123066
Sung Kwang Lee , Dongseong Park , Heenang Choi , Ji Yeon Ryu , Seung Uk Son , Bo Keun Park , Taek-Mo Chung
Bis(imido)molybdenum (VI) complexes have been studied for application as precursors in the molybdenum thin film deposition process, because of their structural stability and volatility. In this study, we introduced N-alkoxy carboxamide ligands to bis(tert-butylimido)molybdenum complex for synthesis of novel heteroleptic molybdenum(VI) complexes. Complexes, Mo(NtBu)2(mdpa)2 (mdpaH = N-methoxy-2,2-dimethylpropanamide) (1), Mo(NtBu)2(edpa)2 (edpaH = N-ethoxy-2,2-dimethylpropanamide) (2), Mo(NtBu)2(empa)2 (empaH = N-ethoxy-2-methylpropanamide) (3), Mo(NtBu)2(mpa)2 (mpaH = N-methoxypropanamide) (4), Mo(NtBu)2(bdpa)2 (bdpaH = N-tert-butoxy-2,2-dimethylpropanamide) (5) and Mo(NtBu)2(etfa)2 (etfaH = N-ethoxy-2,2,2-trifluoroacetamide) (6) were synthesized by double substitution reactions of Mo(NtBu)2Cl2(DME) (DME = 1,2-dimethoxyethane) and sodium salt of N-alkoxy carboxamide in hexane. All new complexes were then characterized by nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy (FT-IR) and elemental analysis (EA). To confirm the precise structure, complex 1 was analyzed by single crystal X-ray diffraction (SC-XRD). An X-ray single crystallographic study showed that complex 1 exists in a distorted octahedral molecular geometry, in which molybdenum is bound to the N- and O- atoms of the respective ligand. Thermal properties of the complexes were investigated by thermogravimetric analysis (TGA). It showed that all complexes were both vaporized and decomposed in the analysis range. The volatility of complex 4 was measured by vapor pressure measurement and it indicates that complex 4 has enough volatility (1 Torr @ 74.8 °C) for the vapor-phase deposition process.
双（亚胺）钼（VI）配合物由于其结构稳定性和易挥发性，被研究作为钼薄膜沉积过程中的前驱物。在本研究中，我们将n -烷氧基羧酰胺配体引入到双（叔丁基氨基）钼配合物上，合成了新型杂电性钼（VI）配合物。配合物Mo(NtBu)2(mdpa)2 （mdpaH = n -甲氧基-2,2-二甲基丙酰胺）(1)、Mo(NtBu)2(edpa)2 （edpaH = n -乙氧基-2,2-二甲基丙酰胺）(2)、Mo(NtBu)2(empa)2 （empaH = n -乙氧基-2-甲基丙酰胺）(3)、Mo(NtBu)2(mpa)2 （mpaH = n -甲氧基丙酰胺）(4)、以Mo(NtBu)2Cl2(DME) （DME = 1,2-二甲氧基乙烷）与n -烷氧基羧酰胺钠盐在己烷中进行双取代反应，合成Mo(NtBu)2(bdpa)2 （bdpaH = n -叔丁基-2,2-二甲基丙酰胺）(5)和Mo(NtBu)2(etfa)2 （etfaH = n -乙氧基-2,2,2-三氟乙酰胺）(6)。然后用核磁共振光谱（NMR）、傅里叶变换红外光谱（FT-IR）和元素分析（EA）对所有新配合物进行了表征。为确定配合物1的精确结构，采用单晶x射线衍射（SC-XRD）对其进行了分析。x射线单晶学研究表明，配合物1存在于扭曲的八面体分子几何结构中，其中钼与相应配体的N和O原子结合。用热重分析（TGA）研究了配合物的热性能。结果表明，在分析范围内，所有配合物均发生汽化和分解。通过蒸汽压测定了配合物4的挥发性，表明配合物4具有足够的挥发性（1 Torr @ 74.8°C），适合气相沉积过程。
{"title":"Synthesis and structural analysis of heteroleptic molybdenum(VI) complexes with N-alkoxy carboxamide ligands","authors":"Sung Kwang Lee , Dongseong Park , Heenang Choi , Ji Yeon Ryu , Seung Uk Son , Bo Keun Park , Taek-Mo Chung","doi":"10.1016/j.ica.2026.123066","DOIUrl":"10.1016/j.ica.2026.123066","url":null,"abstract":"<div><div>Bis(imido)molybdenum (VI) complexes have been studied for application as precursors in the molybdenum thin film deposition process, because of their structural stability and volatility. In this study, we introduced <em>N</em>-alkoxy carboxamide ligands to bis(<em>tert</em>-butylimido)molybdenum complex for synthesis of novel heteroleptic molybdenum(VI) complexes. Complexes, Mo(N<sup>t</sup>Bu)<sub>2</sub>(mdpa)<sub>2</sub> (mdpaH = <em>N</em>-methoxy-2,2-dimethylpropanamide) (<strong>1</strong>), Mo(N<sup>t</sup>Bu)<sub>2</sub>(edpa)<sub>2</sub> (edpaH = <em>N</em>-ethoxy-2,2-dimethylpropanamide) (<strong>2</strong>), Mo(N<sup>t</sup>Bu)<sub>2</sub>(empa)<sub>2</sub> (empaH = <em>N</em>-ethoxy-2-methylpropanamide) (<strong>3</strong>), Mo(N<sup>t</sup>Bu)<sub>2</sub>(mpa)<sub>2</sub> (mpaH = <em>N</em>-methoxypropanamide) (<strong>4</strong>), Mo(N<sup>t</sup>Bu)<sub>2</sub>(bdpa)<sub>2</sub> (bdpaH = <em>N</em>-<em>tert</em>-butoxy-2,2-dimethylpropanamide) (<strong>5</strong>) and Mo(N<sup>t</sup>Bu)<sub>2</sub>(etfa)<sub>2</sub> (etfaH = <em>N</em>-ethoxy-2,2,2-trifluoroacetamide) (<strong>6</strong>) were synthesized by double substitution reactions of Mo(N<sup>t</sup>Bu)<sub>2</sub>Cl<sub>2</sub>(DME) (DME = 1,2-dimethoxyethane) and sodium salt of <em>N</em>-alkoxy carboxamide in hexane. All new complexes were then characterized by nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy (FT-IR) and elemental analysis (EA). To confirm the precise structure, complex <strong>1</strong> was analyzed by single crystal X-ray diffraction (SC-XRD). An X-ray single crystallographic study showed that complex <strong>1</strong> exists in a distorted octahedral molecular geometry, in which molybdenum is bound to the N- and O- atoms of the respective ligand. Thermal properties of the complexes were investigated by thermogravimetric analysis (TGA). It showed that all complexes were both vaporized and decomposed in the analysis range. The volatility of complex <strong>4</strong> was measured by vapor pressure measurement and it indicates that complex <strong>4</strong> has enough volatility (1 Torr @ 74.8 °C) for the vapor-phase deposition process.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"593 ","pages":"Article 123066"},"PeriodicalIF":3.2,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939889","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}
Pub Date : 2026-01-05DOI: 10.1016/j.ica.2026.123065
Yanqin Shen , Lifeng Tan
To investigate the interaction and stabilizing effect of Ru-dppz-derived chiral ruthenium(II) polypyridyl complexes on RNA triplexes, a pair of optically pure enantiomers Δ/Λ-[Ru(bpy)2(bidppz)]2+ (Δ/Λ-1; bpy = 2,2′-bipyridine, bidppz = 11-(1H-benzo[d]imidazol-2-yl)dipyrido[3,2-a:2′,3′-c]phenazine) were synthesized and characterized. The binding characteristics of the enantiomers to RNA triplex poly(U-A*U) (where “-” indicates Watson-Crick base pairing and “⁎” signifies Hoogsteen base pairing) were investigated by spectroscopic and hydrodynamic techniques. Absorption spectrophotometric measurements revealed that Λ-1 exhibited a slightly higher binding affinity to triplex poly(U-A*U) than Δ-1. This observation was further supported by emission spectroscopy and viscosity measurements, confirming that Λ-1 interacted more effectively with RNA triplex than Δ-1. Thermal melting studies revealed that Δ-1 and Λ-1 significantly stabilized the third-strand of RNA triplex, with Λ-1 exhibiting a slightly stronger stabilizing effect than Δ-1. The RNA triplex adopts a right-handed A-type helix. Consequently, the Δ-enantiomer generally exhibits higher binding affinity than the Λ-enantiomer due to superior spatial compatibility. This study highlights that not all enantiomers adhere to the Δ-preference when interacting with RNA triplex, suggesting that Ru-dppz derivatives as RNA triplex stabilizers constitutes an important step in understanding how metal complexes can be designed to target RNA structures.
为了研究Ru-dppz衍生的手性钌（II）多吡啶配合物对RNA三络合物的相互作用和稳定作用，合成了一对光学纯对映体Δ/Λ-[Ru(bpy)2(bidppz)]2+ （Δ/Λ-1; bpy = 2,2 ' -联吡啶，bidppz = 11-（1h -苯并[d]咪唑-2-基）双吡啶[3,2-a:2 ',3 ' -c]非那嗪）。对映体与RNA三聚体（U- a *U）（“-”表示Watson-Crick碱基配对，“”表示Hoogsteen碱基配对）的结合特性通过波谱和流体动力学技术进行了研究。吸收分光光度测定结果表明，Λ-1对三聚体（U- a *U）的结合亲和力略高于Δ-1。发射光谱和粘度测量进一步支持了这一观察结果，证实Λ-1与RNA三联体的相互作用比Δ-1更有效。热熔研究表明，Δ-1和Λ-1显著稳定了RNA三联体的第三链，其中Λ-1的稳定作用略强于Δ-1。RNA三联体采用右手a型螺旋结构。因此，由于优越的空间相容性，Δ-enantiomer通常比Λ-enantiomer具有更高的结合亲和力。这项研究强调，当与RNA三联体相互作用时，并非所有对映体都坚持Δ-preference，这表明Ru-dppz衍生物作为RNA三联体稳定剂是理解金属配合物如何设计靶向RNA结构的重要一步。
{"title":"Binding and stabilizing effects of chiral Ru(II) polypyridyl complexes Δ- and Λ-[Ru(bpy)2(bidppz)]2+ toward RNA triplex poly(U-A*U)","authors":"Yanqin Shen , Lifeng Tan","doi":"10.1016/j.ica.2026.123065","DOIUrl":"10.1016/j.ica.2026.123065","url":null,"abstract":"<div><div>To investigate the interaction and stabilizing effect of Ru-dppz-derived chiral ruthenium(II) polypyridyl complexes on RNA triplexes, a pair of optically pure enantiomers Δ/Λ-[Ru(bpy)<sub>2</sub>(bidppz)]<sup>2+</sup> (Δ/Λ-<strong>1</strong>; bpy = 2,2′-bipyridine, bidppz = 11-(1H-benzo[<em>d</em>]imidazol-2-<em>yl)</em>dipyrido[3,2-<em>a</em>:2′,3′-<em>c</em>]phenazine) were synthesized and characterized. The binding characteristics of the enantiomers to RNA triplex poly(U-A*U) (where “-” indicates Watson-Crick base pairing and “⁎” signifies Hoogsteen base pairing) were investigated by spectroscopic and hydrodynamic techniques. Absorption spectrophotometric measurements revealed that Λ-<strong>1</strong> exhibited a slightly higher binding affinity to triplex poly(U-A*U) than Δ-<strong>1</strong>. This observation was further supported by emission spectroscopy and viscosity measurements, confirming that Λ-<strong>1</strong> interacted more effectively with RNA triplex than Δ-<strong>1</strong>. Thermal melting studies revealed that Δ-<strong>1</strong> and Λ-<strong>1</strong> significantly stabilized the third-strand of RNA triplex, with Λ-<strong>1</strong> exhibiting a slightly stronger stabilizing effect than Δ-<strong>1</strong>. The RNA triplex adopts a right-handed A-type helix. Consequently, the Δ-enantiomer generally exhibits higher binding affinity than the Λ-enantiomer due to superior spatial compatibility. This study highlights that not all enantiomers adhere to the Δ-preference when interacting with RNA triplex, suggesting that Ru-dppz derivatives as RNA triplex stabilizers constitutes an important step in understanding how metal complexes can be designed to target RNA structures.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123065"},"PeriodicalIF":3.2,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145950250","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}
Pub Date : 2026-01-03DOI: 10.1016/j.ica.2025.123057
Susovan Bera , Antonio Frontera , Shouvik Chattopadhyay
Three cobalt complexes, [CoIII(HL1)2(N3)2]ClO4 (1), [CoIII(L2)(HL2)(N3)]ClO4(2) and [CoIII(L3)(bzan)(N3)] (3), where HL1=2-(3-(cyclohexylamino)propyliminomethyl)-6-ethoxyphenol, HL2 = 2-(2-(dimethylamino)ethyliminomethyl)-6-methoxyphenol, HL3 = 2-((2-(diethylamino)ethylimino)methyl)-4,6-dichlorophenol and Hbzan = 1-benzoylacetone, were synthesized and characterized. Complexes 1 and 2 crystallize as cationic mononuclear units with perchlorate counter ions, while complex 3 is a neutral mononuclear species. Structural analyses reveal diverse supramolecular features, including hydrogen bonding, CH⋯O, and CH⋯π interactions. To better understand the role of these noncovalent interactions in directing crystal packing, density functional theory (DFT) calculations were performed. In complex 1, QTAIM analysis was applied to assess the strength and topology of hydrogen-bonded chains and cation⋯anion⋯cation motifs involving perchlorate. In complexes 2 and 3, supramolecular dimerization energies were evaluated, revealing dominant CH⋯O and CH⋯π interactions, respectively. Notably, in complex 3, a comparative study between conventional CH⋯π(arene) and unconventional CH⋯π(azide) interactions was carried out using a model system. Molecular electrostatic potential (MEP) surfaces and QTAIM analyses further support the presence and strength of these interactions. This combined experimental–theoretical approach highlights the structural relevance of weak forces in shaping the solid-state organization of Co(III) complexes.
{"title":"Noncovalent interaction-driven supramolecular organization in cobalt(III) azide complexes: Experimental and theoretical insights","authors":"Susovan Bera , Antonio Frontera , Shouvik Chattopadhyay","doi":"10.1016/j.ica.2025.123057","DOIUrl":"10.1016/j.ica.2025.123057","url":null,"abstract":"<div><div>Three cobalt complexes, <em>[Co</em><sup><em>III</em></sup><em>(HL</em><sup><em>1</em></sup><em>)</em><sub><em>2</em></sub><em>(N</em><sub><em>3</em></sub><em>)</em><sub><em>2</em></sub><em>]ClO</em><sub><em>4</em></sub> (<strong>1</strong>), <em>[Co</em><sup><em>III</em></sup><em>(L</em><sup><em>2</em></sup><em>)(HL</em><sup><em>2</em></sup><em>)(N</em><sub><em>3</em></sub><em>)]ClO</em><sub><em>4</em></sub> <em>(</em><strong>2</strong><em>) and [Co</em><sup><em>III</em></sup><em>(L</em><sup><em>3</em></sup><em>)(bzan)(N</em><sub><em>3</em></sub><em>)]</em> (<strong>3</strong>), where <em>HL</em><sup><em>1</em></sup> <em>=</em> <em>2-(3-(cyclohexylamino)propyliminomethyl)-6-ethoxyphenol, HL</em><sup><em>2</em></sup> = <em>2-(2-(dimethylamino)ethyliminomethyl)-6-methoxyphenol, HL</em><sup><em>3</em></sup> = <em>2-((2-(diethylamino)ethylimino)methyl)-4,6-dichlorophenol and</em> Hbzan = 1-benzoylacetone<em>,</em> were synthesized and characterized. Complexes <strong>1</strong> and <strong>2</strong> crystallize as cationic mononuclear units with perchlorate counter ions, while complex <strong>3</strong> is a neutral mononuclear species. Structural analyses reveal diverse supramolecular features, including hydrogen bonding, C<img>H⋯O, and C<img>H⋯π interactions. To better understand the role of these noncovalent interactions in directing crystal packing, density functional theory (DFT) calculations were performed. In complex <strong>1</strong>, QTAIM analysis was applied to assess the strength and topology of hydrogen-bonded chains and cation⋯anion⋯cation motifs involving perchlorate. In complexes <strong>2</strong> and <strong>3</strong>, supramolecular dimerization energies were evaluated, revealing dominant C<img>H⋯O and C<img>H⋯π interactions, respectively. Notably, in complex <strong>3</strong>, a comparative study between conventional C<img>H⋯π(arene) and unconventional C<img>H⋯π(azide) interactions was carried out using a model system. Molecular electrostatic potential (MEP) surfaces and QTAIM analyses further support the presence and strength of these interactions. This combined experimental–theoretical approach highlights the structural relevance of weak forces in shaping the solid-state organization of Co(III) complexes.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"594 ","pages":"Article 123057"},"PeriodicalIF":3.2,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976028","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}
Pub Date : 2026-01-03DOI: 10.1016/j.ica.2026.123061
Saeed S. Samman , Aly Abdou , Abdulrahman A. Alsimaree , Munirah M. Al-Rooqi , Abdulaziz M. Almohyawi , Rabab.S. Jassas , Ziad Moussa , Sultan I. Alkubaysi , A. Timoumi , Saleh A. Ahmed
Two new low-spin iron(III) and cobalt(II) mixed-ligand complexes, FeSBMB [Fe(MB)(SB)(Cl)₂] and CoSBMB [Co(MB)(SB)(Cl)(H2O)], were synthesized from 1-isopropyl-1H-benzimidazole-2-carbaldehyde (MB) and 1-([(4-methylphenyl)imino]methyl)naphthalen-2-ol (SB). The structures and octahedral geometries were established by CHN analysis, FT-IR, UV–Vis, mass spectrometry, magnetic susceptibility, conductivity, TG/DTG, and Job's method. Conductivity values of 10.15 S cm2 mol−1 (FeSBMB) and 9.86 S cm2 mol−1 (CoSBMB) confirmed their non-electrolytic nature. Magnetic moments of 1.79 B.M. (FeSBMB) and 1.83 B.M. (CoSBMB) were consistent with low-spin octahedral configurations. Spectroscopic data indicated coordination through the imine nitrogen and phenolic oxygen atoms of SB, together with the imidazole ring nitrogen and carbonyl oxygen of MB. FeSBMB exhibited the strongest antibacterial performance, producing its largest inhibition zone against K. pneumoniae (25.0 ± 0.09 mm), while showing the highest activity index against E. coli (97.51 %), as derived from comparative analysis with the reference drug, 19.6 ± 0.11 mm against E. coli, 23.6 ± 0.11 mm against C. albicans, and 13.8 ± 0.20 mm against A. flavus. CoSBMB showed slightly lower but comparable activity, with zones of 22.5 ± 0.08 mm (K. pneumoniae), 17.2 ± 0.12 mm (E. coli), 21.8 ± 0.09 mm (C. albicans), and 12.9 ± 0.14 mm (A. flavus). Anti-inflammatory IC50 values were 21.26 μg mL−1 (FeSBMB) and 25.08 μg mL−1 (CoSBMB), both outperforming the uncoordinated ligands SB (54.50 μg mL−1) and MB (55.28 μg mL−1). DFT calculations confirmed the octahedral geometries and showed that FeSBMB had the smallest HOMO–LUMO gap (1.47 eV), the lowest hardness (0.74 eV), and the highest softness (0.68 eV−1), indicating greater reactivity compared with CoSBMB (ΔE = 1.64 eV, η = 0.82 eV, σ = 0.61 eV−1). TD-DFT spectra reproduced the experimental UV–Vis transitions. Docking studies demonstrated strong binding of FeSBMB and CoSBMB to FabH-CoA (−8.50 and −8.10 kcal/mol, respectively) and COX-2 (−9.90 and −9.50 kcal/mol), consistent with their antimicrobial and anti-inflammatory activity.
{"title":"Low-spin Fe(III)/Co(II) mixed-ligand benzimidazole/Schiff-base complexes: structural, electronic reactivity, and correlated antimicrobial and anti-inflammatory bioactivity against FabH-CoA and COX-2","authors":"Saeed S. Samman , Aly Abdou , Abdulrahman A. Alsimaree , Munirah M. Al-Rooqi , Abdulaziz M. Almohyawi , Rabab.S. Jassas , Ziad Moussa , Sultan I. Alkubaysi , A. Timoumi , Saleh A. Ahmed","doi":"10.1016/j.ica.2026.123061","DOIUrl":"10.1016/j.ica.2026.123061","url":null,"abstract":"<div><div>Two new low-spin iron(III) and cobalt(II) mixed-ligand complexes, FeSBMB [Fe(MB)(SB)(Cl)₂] and CoSBMB [Co(MB)(SB)(Cl)(H<sub>2</sub>O)], were synthesized from 1-isopropyl-1H-benzimidazole-2-carbaldehyde (MB) and 1-([(4-methylphenyl)imino]methyl)naphthalen-2-ol (SB). The structures and octahedral geometries were established by CHN analysis, FT-IR, UV–Vis, mass spectrometry, magnetic susceptibility, conductivity, TG/DTG, and Job's method. Conductivity values of 10.15 S cm<sup>2</sup> mol<sup>−1</sup> (FeSBMB) and 9.86 S cm<sup>2</sup> mol<sup>−1</sup> (CoSBMB) confirmed their non-electrolytic nature. Magnetic moments of 1.79 B.M. (FeSBMB) and 1.83 B.M. (CoSBMB) were consistent with low-spin octahedral configurations. Spectroscopic data indicated coordination through the imine nitrogen and phenolic oxygen atoms of SB, together with the imidazole ring nitrogen and carbonyl oxygen of MB. FeSBMB exhibited the strongest antibacterial performance, producing its largest inhibition zone against <em>K. pneumoniae</em> (25.0 ± 0.09 mm), while showing the highest activity index against <em>E. coli</em> (97.51 %), as derived from comparative analysis with the reference drug, 19.6 ± 0.11 mm against <em>E. coli</em>, 23.6 ± 0.11 mm against <em>C. albicans</em>, and 13.8 ± 0.20 mm against <em>A. flavus</em>. CoSBMB showed slightly lower but comparable activity, with zones of 22.5 ± 0.08 mm (<em>K. pneumoniae</em>), 17.2 ± 0.12 mm (<em>E. coli</em>), 21.8 ± 0.09 mm (<em>C. albicans</em>), and 12.9 ± 0.14 mm (<em>A. flavus</em>). Anti-inflammatory IC<sub>50</sub> values were 21.26 μg mL<sup>−1</sup> (FeSBMB) and 25.08 μg mL<sup>−1</sup> (CoSBMB), both outperforming the uncoordinated ligands SB (54.50 μg mL<sup>−1</sup>) and MB (55.28 μg mL<sup>−1</sup>). DFT calculations confirmed the octahedral geometries and showed that FeSBMB had the smallest HOMO–LUMO gap (1.47 eV), the lowest hardness (0.74 eV), and the highest softness (0.68 eV<sup>−1</sup>), indicating greater reactivity compared with CoSBMB (ΔE = 1.64 eV, η = 0.82 eV, σ = 0.61 eV<sup>−1</sup>). TD-DFT spectra reproduced the experimental UV–Vis transitions. Docking studies demonstrated strong binding of FeSBMB and CoSBMB to FabH-CoA (−8.50 and −8.10 kcal/mol, respectively) and COX-2 (−9.90 and −9.50 kcal/mol), consistent with their antimicrobial and anti-inflammatory activity.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"593 ","pages":"Article 123061"},"PeriodicalIF":3.2,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939817","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}
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