Inorganica Chimica Acta最新文献

{"title":"Azo-phenolate vs. carboxylate: (N, O)-Sn bonding advantage in stability and antibacterial activity of Dimethyltin(IV) explored via DFT and molecular docking","authors":"Debasree Chakraborty ,&nbsp;Swarup Biswas ,&nbsp;Arnab Bhattacharya ,&nbsp;Manojit Roy ,&nbsp;Mitali Saha","doi":"10.1016/j.ica.2025.122714","DOIUrl":"10.1016/j.ica.2025.122714","url":null,"abstract":"<div><div>This study presents investigations on a dimethyltin(IV) complex of 4-(2,4-dihydroxy-phenylazo)-benzoic acid. The primary focus is on the comparative stability of its azo-phenolate (N, O)-Sn and carboxylate (COO)-Sn bonded structural isomers. Analytical techniques, including multinuclear NMR, FT-IR, and DFT, identify the 5-membered (N, O)-Sn 4-coordinate distorted tetrahedral structure as the most stable isomer in solution. The complex demonstrates broad-spectrum activity across both Gram-negative and Gram-positive bacteria with inhibition zones of 8 mm (<em>K. pneumoniae</em>), 14 mm (<em>V. cholerae</em>), 19.3 mm (<em>S. aureus</em>), and 10.7 mm (<em>S. pneumoniae</em>). In comparison, standard antibiotics – Gentamycin and Vancomycin- are inactive against Gram-positive and Gram-negative bacteria, respectively. Molecular docking analyses reveal that the complex effectively binds to the active sites of bacterial enzymes Hibernation-Promoting Factor and Autolysin E. This leads to the disruption of bacterial survival under stress. Overall, this research establishes the stability and antibacterial potential of (N, O)-Sn complexes—an area not previously investigated.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122714"},"PeriodicalIF":2.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850866","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":"Bisbenzimidazole silver(I) complexes regulated by aromatic polycarboxylates as electrocatalysts for hydrogen evolution reaction","authors":"Nannan Huang,&nbsp;Yueyue Xie,&nbsp;Quanlong Cai,&nbsp;Yuanyue Ma,&nbsp;Junjie Teng,&nbsp;Huilu Wu","doi":"10.1016/j.ica.2025.122693","DOIUrl":"10.1016/j.ica.2025.122693","url":null,"abstract":"<div><div>In this study, two new silver(I) complexes with different structures of [Ag₂(3Py-bbs)₂(BDC)]·2H₂O (<strong>1</strong>), {[Ag₂(3Py-bbs)₂](HBTC)·4CH₃CN·H₂O}_n (<strong>2</strong>) (3Py-bbs = bis[1-(pyridin-3-ylmethyl)-benzimidazol-2-ylmethyl] sulfane, H₂BDC = terephthalic acid, H₃BTC = trimesic acid) were synthesized by the regulation of aromatic polycarboxylic acids. The single-crystal X-ray diffraction analysis shows that the complex <strong>1</strong> is a binuclear structure, while the complex <strong>2</strong> is a one-dimensional ring-chain structure. The electrocatalytic hydrogen evolution reaction (HER) performance of silver(I) complexes <strong>1</strong> and <strong>2</strong> modified glassy carbon electrodes (1-GCE and 2-GCE) were investigated in 0.5 M H₂SO₄. The overpotential (<em>η</em>₁₀^298K) and Tafel slope (<em>b</em> ^298K) are −941 mV and 278 mV·dec⁻¹ for bare-GCE, −763 mV and 267 mV·dec⁻¹ for 1-GCE, −741 mV and 182 mV·dec⁻¹ for 2-GCE, respectively. The <em>η</em>₁₀^298K and <em>b</em>^298K of 1–2-GCE were significantly positive shifted and decreased compared with the bare-GCE, indicating that 1–2-GCE have good electrocatalytic HER activity and activity order is 2-GCE &gt; 1-GCE, which is attributed to the difference in the skeleton structure of silver(I) complexes, that is, because of the well-dispersed metal center of the coordination polymer <strong>2</strong>. The present work provides new ideas into the development of non-precious metal complexes as modified electrode materials in electrocatalysis.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122693"},"PeriodicalIF":2.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825990","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":"Solvent extraction of TODGA in the presence of phase modifiers of TBP, n-octanol, and DHOA dissolved in n-dodecane: Thermodynamics, kinetics and aggregation studies","authors":"Xingyue Liu,&nbsp;Xuanhao Huang,&nbsp;Yiting Wang,&nbsp;Zhuang Wang,&nbsp;Qiao Yu,&nbsp;Hang Zhou,&nbsp;Rui Li,&nbsp;Songdong Ding","doi":"10.1016/j.ica.2025.122710","DOIUrl":"10.1016/j.ica.2025.122710","url":null,"abstract":"<div><div>Tri-<em>n</em>-butyl phosphate (TBP), <em>n</em>-octanol and <em>N,N</em>-dihexyloctanamide (DHOA) are often used as phase modifiers to prevent the formation of the third phase during the extraction of trivalent lanthanides and actinides by <em>N,N,N′,N′</em>-tetraoctyl diglycolamide (TODGA) in spent fuel reprocessing process. In this context, the effects of these three modifiers on the thermodynamic and kinetic behaviors of 0.20 mol·L⁻¹ TODGA in <em>n</em>-dodecane toward Nd³⁺ in nitric acid solution were studied and compared together for the first time. A systematic comparison of the effects of the three modifiers on the extraction distribution ratio, stripping percentage, loading capacity, aggregation and extraction kinetics was carried out with the aim of selecting a phase modifier for the TODGA-based process that would work optimally and to elucidate the impact of the modifiers in the TODGA extraction system. It is found that modifier reduces the capacity of TODGA to extract Nd³⁺ in the order of DHOA &gt; TBP &gt; <em>n</em>-octanol, slightly hinders the stripping of Nd³⁺, while significantly enhancing the loading capacity of TODGA. With increasing the modifier concentration, the limiting organic phase concentration (LOC) for Nd³⁺ increases. At the modifier concentration below 0.30 mol·L⁻¹, <em>n</em>-octanol has the greatest promotion effect on the LOC value, while at that above 0.50 mol·L⁻¹, TBP has the best effect. Meanwhile, through the dynamic light scattering analysis for the loaded organic phase, it is also found that the particle size of the aggregates in organic phase decreases significantly upon the addition of modifier. Furthermore, the extraction kinetics studies in a Lewis cell indicate that the addition of modifier can prolong the time to reach extraction equilibrium, and decrease the extraction rate. Although the modifier also exerts some influence on the reaction order and extraction rate constant to some extent, it does not alter the underlying regime of the extraction reaction.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122710"},"PeriodicalIF":2.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825991","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":"Controlling the Electron-conductive pathways of CoIIItriarylcorroles on the gold electrodes surface and their Electrocatalyzed hydrogen evolutions","authors":"Qian Lin ,&nbsp;Lihua Li ,&nbsp;Minzhi Li ,&nbsp;Temlandvo Magwaza ,&nbsp;John Mack ,&nbsp;Tebello Nyokong ,&nbsp;Weihua Zhu ,&nbsp;Xu Liang","doi":"10.1016/j.ica.2025.122694","DOIUrl":"10.1016/j.ica.2025.122694","url":null,"abstract":"<div><div>When Co^IIIcorroles functionalized on the gold electrode as self-assembled monolayers (SAMs) through “Au-S\" bonds, they have efficient and tunable electrocatalytic performances. Herein, we provided new strategies of the electron-conductive pathways for Co^IIIcorroles on the gold electrodes by introducing multiple <em>meso</em>-substitutions, or geometrical isomerism. Also, the obviously acceleration and fine tuning of the electrochemically catalyzed hydrogen evolution behaviors were performed. In addition, the relationship between molecular/electronic structures and electrocatalytic behaviors were investigated by spectroscopic and electrochemical characterizations and trends in the theoretical calculations.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122694"},"PeriodicalIF":2.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850753","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 stable hydrogen-bonded organic framework (HOF) for selective fluorescence sensing of neomycin sulphate","authors":"Kai-Jie Hu,&nbsp;Wen-Hui Gu,&nbsp;Yan Zhou,&nbsp;Jing Chen","doi":"10.1016/j.ica.2025.122709","DOIUrl":"10.1016/j.ica.2025.122709","url":null,"abstract":"<div><div>As a new class of porous crystalline materials, hydrogen-organic frameworks (HOFs) have attracted lots of attention in a variety of applications. Despite their potential, hydrogen-bonded organic frameworks (HOFs)-based fluorescent sensing materials have received relatively limited research attention to date. In this work, we successfully constructed a fluorescence sensor based on HOFs constructed by 1,3,6,8-tetrakis[<em>p</em>-benzoic acid]pyrene, which can display high sensitivity and fluorescence quenching selectivity for neomycin sulphate (NS).</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122709"},"PeriodicalIF":2.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829898","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":"Anti ACHN potency of novel pyridinium-tagged Schiff base of o-vanillin and its Cu (II)-complex; A combined experimental and computational study","authors":"Pranesh Rai ,&nbsp;Ankita Dutta ,&nbsp;Anoop Kumar ,&nbsp;Tanmoy Dutta ,&nbsp;Biswajit Sinha","doi":"10.1016/j.ica.2025.122698","DOIUrl":"10.1016/j.ica.2025.122698","url":null,"abstract":"<div><div>Copper (II) complexes have been extensively studied for their possible therapeutic use in many diseases and pathologies. Developing these complexes requires expertise in metal coordination chemistry and the design of the ligand to tune the copper (II) center for optimal biological activity. Taking note, herein we report the synthesis, characterization, and in vitro cytotoxicity activity of the new Copper (II) complex of 3-aminopyridinium iodide tagged Schiff base of <em>ortho</em>-vanillin as the ligand system. After synthesizing, the compounds were well characterized by different spectroscopic tools, and the data obtained confirms the formation of the ligand molecule and its paramagnetic mononuclear square planar Cu (II)-complex in a 1:2 M ratio. To reveal the stability of the synthesized Cu (II) complex, different electronic parameters were calculated using Density Functional Theory (DFT). The stability constant of the Cu-complex obtained from Job's plot supports the formation of a fairly stable complex. In vitro, cytotoxicity activity against the ACHN cell line shows that both compounds are active. However, the Cu (II)-complex is more potent with less IC₅₀ value than the ligand, thus revealing the synergistic effect of the Ligand and the Cu (II) ion in their mode of action towards the ACHN cell line. DNA binding constant value for the Cu-complex confirms a non-covalent stacking mode of interaction between the aromatic choromophore of the Cu-complex and the base pair of the DNA, thus casting off DNA intercalative mode of action of the Cu-complex against the ACHN cell line.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122698"},"PeriodicalIF":2.7,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833687","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":"Biogenic synthesis of zinc oxide nanoparticles mediated by the extract of Simarouba glauca leaf and its multifaceted applications","authors":"Biswaprakash Sarangi ,&nbsp;Shashikanta Behera ,&nbsp;Rajesh Kumar Meher ,&nbsp;Sridhar Parida ,&nbsp;Tankadhar Behera ,&nbsp;Sneha Prabha Mishra ,&nbsp;Nabakrushna Behera","doi":"10.1016/j.ica.2025.122706","DOIUrl":"10.1016/j.ica.2025.122706","url":null,"abstract":"<div><div>Zinc oxide nanoparticles (ZnO NPs) are biosynthesized using aqueous leaf extract of <em>Simarouba glauca</em> DC. Proper characterization of these NPs is achieved through various state-of-the-art techniques. The UV–vis spectrum exhibits a characteristic peak at 364 nm, confirming ZnO NPs with a bandgap of 3.59 eV. FTIR analysis reveals the presence of <em>Simarouba glauca</em> DC. (<em>S. glauca</em>) biocomponents on ZnO NPs surface. XRD analysis suggests the formation of highly crystalline and pure hexagonal phase with an average crystallite size of 23 nm. FESEM image analysis emphasizes NPs to be hexagonal shape with little agglomeration. Moreover, the HRTEM image determines the average particle size of 49.44 nm which is derived from the particle size distributions, and an interplanar spacing of 0.248 nm. DLS analysis unveils the monodispersity of ZnO NPs with an average particle size of ∼56.84 nm, which is quite more than the particle size achieved from HRTEM and XRD analysis. The zeta potential of NPs is −13.24 mV, indicating its rational stability. These NPs exhibit higher photodegradation activity against methylene blue (80%) and rhodamine B (82%) under sunlight irradiation. The degradation paths of MB dye are identified through liquid chromatography-mass spectrometry (LC-MS) analysis. To explore its multidimensional applications in the field of medicine, NPs show potential antibacterial activity against a wide range of clinical gram-positive and gram-negative pathogenic bacterial strains. Furthermore, the anticancer activity of ZnO NPs is evaluated by SRB assay against A-549, HeLa, and PC3 cancer cells. Our findings elicit the therapeutic talents of the synthesized ZnO NPs.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122706"},"PeriodicalIF":2.7,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825989","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":"Biological impact of Pd(II) complexes: Synthesis, crystal structure, Hirshfeld surface analysis, NCI-RDG, molecular docking, molecular dynamic simulations","authors":"Guerfi Samia ,&nbsp;Donia Ben Salah ,&nbsp;Berredjem Yamina ,&nbsp;Mohamed Oussama Zouaghi ,&nbsp;Youssef Arfaoui ,&nbsp;Lamjed Mansour ,&nbsp;Mathieu Sauthier ,&nbsp;Naceur Hamdi","doi":"10.1016/j.ica.2025.122691","DOIUrl":"10.1016/j.ica.2025.122691","url":null,"abstract":"<div><div>This work includes the synthesis of a new series of palladium-N-heterocyclic carbene complexes (<strong>3a-i</strong>). The new complexes were characterized using NMR (¹H and ¹³C), FTIR spectroscopic, and elemental analysis techniques. The crystal structure of complex <strong>3a</strong> was obtained by utilizing the single-crystal X-ray diffraction method. X-ray studies show that the coordination environment of palladium atom is completed by the carbene atom of the NHC ligand, the nitrogen atom of the morpholine ring, and a pair of bromide ligand, resulting in the formation of slightly distorted square planar geometry. In order to gain more insight about structure the study also delved into the examination of various intermolecular interactions between neighboring molecules using Hirshfeld surfaces. A good agreement between experimental and theoretical data was observed. Furthermore, the antioxidant and the cytotoxicity activities of these compounds were assessed. Density Functional Theory (DFT) calculations showed that PEPPSI-type palladium (II)-NHC complexes (<strong>3a-i</strong>) are structurally stable with bond lengths like Pd1-C1 ranging from 1.980 to 1.983 Å and a HOMO-LUMO gap of about 3.55 eV, suggesting potential for biological applications. Molecular docking and ADMET analyses indicated strong binding to Keap1 (−190.22 to −211.96) but weaker affinity for CDK2 (−129.04 to −136.57), with high lipophilicity (log P: 4.869–5.069) and toxicity risks highlighting the need for optimization.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122691"},"PeriodicalIF":2.7,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829897","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 turn-off fluorescent chemical sensor based on Bis-imidazole structure for highly selective and accurate detection of Cu2+ in living cells","authors":"Lu Ren ,&nbsp;Jing Wang ,&nbsp;Xiangchun Meng ,&nbsp;Chang Liu ,&nbsp;Ziyi Liao ,&nbsp;Dawei Zhang","doi":"10.1016/j.ica.2025.122705","DOIUrl":"10.1016/j.ica.2025.122705","url":null,"abstract":"<div><div>A novel highly selective and sensitive bis-imidazole fluorescent chemical sensor, 2,6-bis(4,5-diphenyl-1<em>H</em>-imidazol-2-yl)-4-methylphenol (BMP) was synthesized and utilized for spectral sensing of Cu²⁺. After the addition of Cu²⁺, the green fluorescence of BMP solution quickly quenched, and in the presence of multiple metal ions showed good anti-interference to Cu²⁺, the detection limit was 1.59 nM. Job's plot and ¹H NMR analysis confirm that there is a 2:1 cooperative pattern between BMP and Cu²⁺. DFT calculations at the B3LYP/LANL2DZ/6-311 g level of theory were conducted to explore possible theoretical explanations. The detection of Cu²⁺ by this probe has good repeatability under the alternating action of Cu²⁺ and EDTA. Test strips made of BMP were used for rapid “naked-eye”detection of Cu²⁺ in aqueous medium. The probe was successfully used to monitor Cu²⁺ in living cells and real water samples.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122705"},"PeriodicalIF":2.7,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821161","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 facile fluorescence probe for the recognition and distinguishment of Al3+ and Ga3+ and its application","authors":"Xiangfeng Chen ,&nbsp;Wen Qin ,&nbsp;Yan Zhao ,&nbsp;Yanfei Qin ,&nbsp;Fang-Min Long ,&nbsp;Bolin Chen ,&nbsp;Zhiyong Xing","doi":"10.1016/j.ica.2025.122707","DOIUrl":"10.1016/j.ica.2025.122707","url":null,"abstract":"<div><div>A novel benzothiazole-based probe <strong>BMAH</strong> was synthesized and characterized, which showed a significant changed from dark-blue to bright blue-green and blackish green upon addition of Al³⁺/Ga³⁺ in DMF/H₂O (<em>v</em>/v, 1/1) solution, respectively. The binding ratios were determined as 1:1 between <strong>BMAH</strong> Al³⁺/ Ga³⁺, and the limit of detection (LOD) was calculated as 9.4 × 10⁻⁸ M and 3.2 × 10⁻⁸ M, respectively. Moreover, <strong>BMAH</strong> was successfully applied in qualitative detection of Al³⁺/Ga³⁺ by portable paper colorimetry and cell image.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"583 ","pages":"Article 122707"},"PeriodicalIF":2.7,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821162","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}