Journal of Molecular Structure最新文献

{"title":"Synthesis, molecular docking simulation, and antifungal activities of novel strobilurin derivatives containing covalent reactive warheads","authors":"Lei Ji ,&nbsp;Min Liu ,&nbsp;Siying Yu ,&nbsp;Zhibing Wu ,&nbsp;Biao Chen","doi":"10.1016/j.molstruc.2025.143016","DOIUrl":"10.1016/j.molstruc.2025.143016","url":null,"abstract":"<div><div>The prolonged overuse of strobilurin fungicides has exacerbated resistance issues, diminishing control efficacy. Despite extensive modification of strobilurin core scaffolds, fungicide resistances persist unresolved. To discover strobilurin fungicides with novel modes of action, we performed covalent drug design targeting the Cys39 residue of cytochrome b in <em>Colletotrichum gloeosporioides</em>. Specifically, covalent reactive warheads (acrylamide and chloroacetamide) were strategically incorporated into methoxyimino acetate and methoxyacrylate scaffolds through rational molecular design. This approach yielded two series of 36 novel strobilurin derivatives, with some exhibiting significantly higher antifungal activity against <em>C. gloeosporioides</em>. Compounds <strong>6e, 6h, 6i, 6j, 6s</strong>, and <strong>14c</strong> exhibited EC₅₀ values (42.0, 41.0, 18.5, 25.9, 43.8, and 19.8 μg/mL, respectively) exceeding that of kresoxim-methyl (EC₅₀ &gt; 100 μg/mL), with <strong>6i</strong> and <strong>14c</strong> showing particularly potent activity. Morphological analysis, electrical conductivity assays and intracellular content leakage measurements were conducted to confirm compound <strong>6i</strong> disrupted cellular membrane integrity. Further non-covalent and covalent molecular docking results indicated compounds <strong>6i</strong> and <strong>14c</strong> bound effectively to cyt b and positioned their functional groups in a favorable geometry for covalent reaction with Cys39. This study offers a potential solution for structural modification of resistant pesticides.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 143016"},"PeriodicalIF":4.0,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel CoTeO3@β-C3N4 nanohybrids for removing pharmaceutical contaminants from natural water samples","authors":"Mohamed R. Elamin ,&nbsp;Tarig G. Ibrahim ,&nbsp;Mutaz Salih ,&nbsp;Nuha Y. Elamin ,&nbsp;Abuzar Albadri ,&nbsp;Rasha Ramadan ,&nbsp;Babiker Y. Abdulkhair","doi":"10.1016/j.molstruc.2025.143020","DOIUrl":"10.1016/j.molstruc.2025.143020","url":null,"abstract":"<div><div>The whole environment is at risk due to the modern lifestyle in which antibiotic manufacturing and consumption are cornerstones. Vast amounts of pharmaceuticals from industrial effluents and urban wastewater make their way into natural water without sufficient treatment. Here, β-carbon nitride (β-C₃N₄) was made via thermal treatment of guanidine hydrochloride in an oxygen-poor environment. CoTeO₃ at 10 % and 20 % doping ratios were incorporated on the β-C₃N_4, making 10 %CoTeO₃@β-C₃N₄ (10-CoTe/β) and 20 %CoTeO₃@β-C₃N₄ (20-CoTe/β). Ciprofloxacin (CPF) was utilized for examining the β-C₃N₄, 10-CoTe/β, and 20-CoTe/β sorption capabilities. A weakly acidic medium (pH= 6) was suitable for β-C₃N₄, 10-CoTe/β, and 20-CoTe/β, which showed q_t values of 28.95, 63.59, and 93.22 mg g^-1, respectively. The pseudo-second-order was the best-fitted rate-order model for CPF sorption onto 10-CoTe/β and 20-CoTe/β. The intraparticle diffusion mechanism derived the CPF sorption on 10-CoTe/β and 20-CoTe/β. For 10-CoTe/β. The CPF sorption onto 10-CoTe/β followed the Langmuir model, was exothermic, and spontaneous in cold effluents; however, 20-CoTe/β showed the utterly opposite outcome. The 20-CoTe/β was employed to treat groundwater (G-W) and seawater (S-W) spiked with CPF (5 mg <span>l</span>^-1), where it showed 98.13 % and 99.73 %, respectively. The reusability of 20-CoTe/β was assessed over four successive cycles at 30 min equilibrium time, and the efficiency at the fourth cycle dropped only by 6.0 % compared to the virgin 20-CoTe/β, indicating remarkable and fast performance.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 143020"},"PeriodicalIF":4.0,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, structural analysis, and biological evaluation of four mononuclear copper(II) complexes as potent urease inhibitors: Insights from experimental and theoretical studies","authors":"Hu Wang ,&nbsp;Pengxiao Guo ,&nbsp;Chaochuang Yin ,&nbsp;Yadong Zhou ,&nbsp;Yizhu Lei ,&nbsp;Tingting Wu ,&nbsp;Yinyan Wang ,&nbsp;Kang Chen ,&nbsp;Li Sun ,&nbsp;Ziao Zong ,&nbsp;Huaijun Luo","doi":"10.1016/j.molstruc.2025.143005","DOIUrl":"10.1016/j.molstruc.2025.143005","url":null,"abstract":"<div><div>This study develops four copper(II)-based coordination complexes (<strong>C1</strong>-<strong>C4</strong>) as potential urease inhibitors through rational ligand design. By combining fluorinated Schiff base ligands with modified bipyridine auxiliary ligands, we systematically investigated how electronic and steric factors influence urease enzyme inhibition. The complexes were synthesized and comprehensively characterized including crystallographic analysis, In each of the four complexes, the central Cu(II) exhibits a five-coordinate geometry, incorporating ONO atoms from the Schiff base ligand and two nitrogen atoms from the auxiliary ligand, which results in a distorted square pyramidal configuration. The biological evaluation identified the complex <strong>C1</strong> as exhibiting significantly improved urease inhibitory activity, with an IC₅₀ value of 8.88 ± 1.15 μM, in comparison to the standard reference acetohydroxamic acid, which has an IC₅₀ value of 27.73 ± 2.93 μM. Computational approaches complemented experimental studies to decipher the molecular basis of activity differences among the complexes. On this basis, the structural activity relationship study shows that the urease inhibitory activity of complexes is influenced by electron effect and steric hindrance, providing essential insights for developing new urease inhibitors and advancing their biomedical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 143005"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"N,N-Dimethylaminonaphthyl-modified dicyanoisophorone near-infrared probe for dual-functional imaging of β-amyloid aggregates and lipid droplets","authors":"Huiyuan Gong ,&nbsp;Ru Fang ,&nbsp;Song Luo ,&nbsp;Wen Luo ,&nbsp;Yongmei Zhao","doi":"10.1016/j.molstruc.2025.142932","DOIUrl":"10.1016/j.molstruc.2025.142932","url":null,"abstract":"<div><div>Dicyanoisophorone (DCIP)-based compounds, used as fluorescent probes of β-amyloid (Aβ) aggregates, exhibit limitations including a short emission wavelength and insufficient selectivity. To address these issues, we replaced the <em>N,N</em>-dimethylaminobenzene moiety with an <em>N,N</em>-dimethylaminonaphthalene group, leading to the development of a novel derivative, A13. This structural modification not only extends the π-conjugated system, thereby achieving a significantly red-shifted emission, but also improves the binding specificity of the probe for Aβ aggregates. The fluorescence intensity of A13 exhibited a remarkable 35-fold increase upon binding with Aβ aggregates, demonstrating superior performance compared to DCIP (13-fold) and indicating a strong binding affinity, with a dissociation constant (<em>K</em>_d) of 141.5 ± 15.2 nM. Molecular docking simulations were also performed to elucidate the binding mode between A13 and Aβ aggregates. Furthermore, owing to its enhanced lipophilicity, A13 could specifically label intracellular lipid droplets (LDs) and, more importantly, was able to detect real-time visualization of the complete cellular trafficking pathway of FITC-labeled Aβ monomers, including their cellular uptake and subsequent lysosomal delivery mediated by LDs. In vivo experiments showed that A13 effectively crossed the blood–brain barrier in mice, enabling near-infrared imaging of brain tissue. Notably, A13 exhibited distinct fluorescence patterns between wild-type mice and APP/PS1 transgenic models, successfully differentiating their cerebral fluorescence signals. These findings demonstrate that A13 can serve as a dual-functional fluorescent probe capable of detecting both Aβ aggregates and LDs, thus providing a novel tool for early diagnosis and pathological investigation of Alzheimer's disease.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142932"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Three Isomorphic Ln-MOFs: Structures, Preparation of Films, and Efficient Fluorescence Sensing","authors":"Wan-Qiao Bai ,&nbsp;Yue-Yue Wei ,&nbsp;Yu-Zhe Zhang ,&nbsp;Lou-Jun Gao ,&nbsp;Hua-Li Cui ,&nbsp;Yi-Xia Ren ,&nbsp;Hong-Mei Chai","doi":"10.1016/j.molstruc.2025.143006","DOIUrl":"10.1016/j.molstruc.2025.143006","url":null,"abstract":"<div><div>The development of rapid, stable, and reusable portable fluorescent sensors is paramount for real-time environmental monitoring, public safety assurance, and enhancing analytical detection efficiency. In this study, dicarboxylic acid ligands 4,5-di(4′-carboxylphenyl)benzene (H₂cb) and lanthanide salts were employed to synthesize three isostructural lanthanide metal-organic frameworks (Ln-MOFs) through hydrothermal method: {[Tb₄(cb)₆(DMF)(OH)₂]·2DMF·4H₂O}_n(<strong>1</strong>), {Eu₄(cb)₆(DMF) (OH)₂]·3DMF·11H₂O}_n (<strong>2</strong>), {Sm₄(cb)₆(DMF)(OH)₂]·2DMF·8H₂O}_n (<strong>3</strong>), where DMF = <em>N,N</em>-dimethylformamide (C₃H₇NO). Comprehensive characterization through single-crystal X-ray diffraction, powder X-ray diffraction, infrared spectroscopy, thermogravimetric analysis, and fluorescence spectroscopy revealed that <strong>1–3</strong> crystallized in the monoclinic <em>P</em>2₁/<em>c</em> space group, featuring a novel 2D planar structure with exceptional thermal stability and high phase purity. Notably, <strong>1</strong> and <strong>2</strong> demonstrated outstanding luminescent properties. Through polymer-embedding methods, these Ln-MOFs were successfully fabricated into flexible fluorescent films (<strong>1</strong>@PMMA and <strong>2</strong>@PMMA) exhibiting robust acid-base stability. Furthermore, the <strong>1</strong>@PMMA film showed sensitive detection capabilities for lomefloxacin hydrochloride (LOMH) and cysteine (Cys), while <strong>2</strong>@PMMA film displayed selective sensing toward sulfasalazine (SSZ), Cr₂O₇²⁻, and Fe³⁺, with detection limits of 0.35, 0.81, 0.18, 0.88, and 2.46 μmol/L, respectively. Most importantly, these films maintained excellent reversibility and stability through over 20 reuse cycles. This work provides a promising strategy for building luminescent platforms that can effectively identity various environmental pollutants.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 143006"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, single crystal XRD, DFT, molecular docking studies and antioxidant capacity and antibacterial evaluation of β -phenylethylamine derivative schiff base compound","authors":"Kübra Öztürk ,&nbsp;Ebrar Nur Özkan ,&nbsp;Çiğdem Er Çalışkan ,&nbsp;Sertan Aytaç ,&nbsp;Özlem Gündoğdu Aytaç","doi":"10.1016/j.molstruc.2025.143011","DOIUrl":"10.1016/j.molstruc.2025.143011","url":null,"abstract":"<div><div>In this study, (<em>E</em>)-5-(((4-(dimethylamino)phenyl)imino)methyl)-2-methoxyphenol (<strong>K2</strong>) was synthesized and characterized. Its structure was determined by single crystal X-ray diffraction and was shown to belong to the monoclinic C2/c space group. By Hirshfeld surface analysis, the most dominant intermolecular interactions were found to be H···· H (%54,5), H···· C/C··· H (%25,2) and H···· O/O··· H (%12,4). The total surface area was calculated as 320.95 Ų. The geometry and reactivity of the molecule were investigated by DFT calculations (B3LYP/631G(d,p)). HOMO and LUMO energy values ​​were determined as -0.2820 eV and -0.11707 eV, respectively, and the energy gap was found as ΔEgap = 0.164 eV. Also, the polarizability was found as 399.94 a.u. and the dipole moment as 4.65 Debye. These theoretical calculations show that <strong>K2</strong> can be easily polarized under an electric field and has a permanent dipole moment. Additionally, the antimicrobial and antioxidant properties of the compound were studied. It was found to be effective against Gram-positive and Gram-negative bacteria at a level comparable to Gentamicin and Ciprofloxacin. Furthermore, molecular docking simulations were performed to investigate the interaction of <strong>K2</strong> with biologically important proteins (1NHJ, 3QX3, 2XO8 and 1HD2). <strong>K2</strong> showed the strongest interaction with Human Peroxiredoxin 5 (1HD2) with a binding energy of -7.45 kcal/mol, suggesting that it may have antioxidant properties and may be a potential therapeutic candidate for oxidative stress-related diseases.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 143011"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, spectral analysis, physicochemical investigation and biomedical potential of some novel Cu(II), Ru(III) and VO(II) complexes with anthraquinone-based Schiff base supported by DFT and molecular docking insights","authors":"R.A. El-Kasaby ,&nbsp;Eida S. Al-Farraj ,&nbsp;Aly Abdou ,&nbsp;Ahmed M. Abu-Dief","doi":"10.1016/j.molstruc.2025.143010","DOIUrl":"10.1016/j.molstruc.2025.143010","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Four novel Cu(II), Ru(III) and VO(II) complexes of tetra-dentate Schiff base ligand 2-[(5-Bromo-2-hydroxy-benzylidene)-amino]-1-(2-oxo-1,2-dihydro-indol-3-ylideneamino) anthraquinone(BOA) were synthesized. Elemental analyses, magnetic measurements, FT-IR, electronic spectra, molar conductivity measurements were used to measure the stoichiometric ratios and physiochemical properties of these complexes. Utilizing the nitrogen and oxygen atoms from the azomethine group, the spectroscopic study demonstrated that the synthesized Schiff base ligand, referred to as BOA, established coordination complexes with copper(II), ruthenium(III), and vanadium(IV) oxide metal centers. &lt;strong&gt;BOA-Cu&lt;/strong&gt; and &lt;strong&gt;BOA-Ru&lt;/strong&gt; complexes have octahedral geometry while &lt;strong&gt;BOA-VO complex&lt;/strong&gt; has square pyramidal geometry. The M:L ratio was validated through the outcomes of both continuous variation and molar ratio analyses, revealing an optimal composition of 1:1. The pH profile revealed that the wide range of pH stability of the tested complexes (pH = 4-10). To complement the experimental findings, Density Functional Theory (DFT) analyses were employed to explore the electronic structure and chemical reactivity of the synthesized complexes. The theoretical investigations provided insights into the optimized molecular geometries, energy levels of the frontier orbitals (HOMO and LUMO), energy gaps, and key reactivity parameters. These computational outcomes supported the proposed coordination modes and structural stability of the complexes. In parallel, molecular docking studies were carried out to predict the interaction potential of the ligand and its metal complexes with specific biological targets relevant to antimicrobial and anticancer activities. The BOA-Ru complex, in particular, demonstrated strong binding affinities and stable interactions within the active sites of selected target proteins, aligning with its superior biological performance. These computational insights reinforce the experimental results, indicating promising therapeutic potential for the BOA-derived metal complexes. An innovative study evaluated the &lt;em&gt;in vitro&lt;/em&gt; efficacy of a recently synthesized Schiff base ligand and its corresponding metal compounds in suppressing the proliferation of various bacterial pathogens and fungi aiming to contribute to the development of advanced therapeutic agents against these harmful microbes. The results indicated that, in contrast to the benchmark medications &lt;strong&gt;Ofloxacin&lt;/strong&gt; and &lt;strong&gt;Fluconazole&lt;/strong&gt;, the &lt;strong&gt;BOA-Ru&lt;/strong&gt; complex emerged as the most prevalent inhibitor, exhibiting superior antimicrobial efficacy. Moreover, an investigation assessed the cell-killing properties of an innovative molecule and its subsequent compounds in a controlled environment, targeting Hep-G2, MCF-7, and HCT-116 cancerous cell lines to ascertain their efficacy in combating malignancy. The comparison of complexes cle","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143010"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel chemical integration of biodegradable energy storage materials utilizations for sustainable environment","authors":"Shalini Dubey ,&nbsp;Anchal Sharma ,&nbsp;Kirtanjot Kaur ,&nbsp;Kaushik Pal ,&nbsp;Mohammed E. Ali Mohsin ,&nbsp;Suleiman Mousa","doi":"10.1016/j.molstruc.2025.142946","DOIUrl":"10.1016/j.molstruc.2025.142946","url":null,"abstract":"<div><div>Current trending research demand extended for bearable energy storage has directed to extensive research on biodegradable and biocompatible materials for super-capacitors, batteries, and fuel cells. Overall research attempt investigates recent progress in eco-friendly energy storage technologies, focusing on biodegradable polymers, carbon-based materials, and green electrolytes that enhance electro-chemical properties. The integration of bio-based components improves conductivity, capacitance, and mechanical flexibility, making them suitable for applications in wearable electronics and medical devices. Key innovations include the synthesis of transient super-capacitor electrodes using enzymatically cleavable conductive polymers, and biocompatible electrolytes derived from chitosan-glycerol ion gels. These materials demonstrate promising energy densities, flexibility, and controlled degradation profiles, making them suitable for transient electronics, implantable medical devices, and green IoT systems. Furthermore, the end-of-life recyclability and soil/water degradability of these systems address global concerns regarding electronic waste. However, significant challenges persist in achieving high energy density while maintaining biodegradability. Future research will emphasize molecular engineering, hybrid materials, and sustainable manufacturing to develop well-organized and environmentally friendly energy storage resolutions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 142946"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure, NMR, FT-IR, Hirshfeld surface analysis, and DFT calculations of a new noncentrosymmetric tin(IV) complex: Tetrachloridobis(dimethyl(2-methyl-4-oxopentan-2-yl)phosphonate)tin(IV)","authors":"Aymen Wahbi ,&nbsp;Maryam Niazi ,&nbsp;Axel Klein ,&nbsp;Kamel Kaabi ,&nbsp;Cherif Ben Nasr ,&nbsp;Soufiane Touil","doi":"10.1016/j.molstruc.2025.142989","DOIUrl":"10.1016/j.molstruc.2025.142989","url":null,"abstract":"<div><div>In this study, a novel noncentrosymmetric tin(IV) complex, SnCl₄L₂ (where the ligand L = dimethyl(2-methyl-4-oxopentan-2-yl)phosphonate), was synthesized and characterized using multinuclear (¹H, ¹³C, and ³¹P) NMR spectroscopy, IR spectroscopy, and single-crystal X-ray diffraction. The complex exclusively adopts a <em>trans</em> configuration in solution and in the solid state, with the Sn(IV) center exhibiting a hexa-coordinated octahedral geometry, bonded to four chloride ions and two oxygen atoms from the organic ligands. The crystal structure reveals a three-dimensional network stabilized by C-H···Cl and C-H···O hydrogen bonds, with complex molecules aligned along the <em>c</em>-axis. The Flack parameter value confirms the absolute configuration of the crystal structure. Density functional theory (DFT) calculations at the B3LYP/6-31+G* level were employed to further investigate the electronic properties of the complex. Hirshfeld surface analysis highlighted the predominance of H···H (58.8%), H···Cl (22.6%), and H···O (15.3%) interactions, underscoring the role of hydrogen bonding and van der Waals forces in crystal packing. The HOMO-LUMO analysis revealed a substantial energy gap of 5.45 eV, indicating the complex's chemical stability. Molecular electrostatic potential (MEP) and Mulliken population analyzes provided insights into the charge distribution, confirming electron density transfer from the organic ligands to the tin center. This work not only elucidates the structural and electronic properties of the new tin(IV) complex but also contributes to the broader understanding of tin(IV) chemistry, offering potential applications in the design of advanced materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142989"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Indium Complexes With 2-((Pyridin-4-ylmethylene)amino)phenols: Synthesis, Structure and Spectroscopic Properties","authors":"Irina V. Ershova ,&nbsp;Svetlana V. Baryshnikova ,&nbsp;Ilya A. Yakushev ,&nbsp;Maxim V. Arsenyev ,&nbsp;Vasily A. Ilichev ,&nbsp;Alexandr V. Piskunov","doi":"10.1016/j.molstruc.2025.142969","DOIUrl":"10.1016/j.molstruc.2025.142969","url":null,"abstract":"<div><div>Reactions of Schiff base ligands HL^1–4 (wherein HL¹ is 2-((pyridin-4-ylmethylene)amino)phenol, HL² is 4-methyl-2-((pyridin-4-ylmethylene)amino)phenol, HL³ is 4‑chloro-2-((pyridin-4-ylmethylene)amino)phenol, HL⁴ is 4-nitro-2-((pyridin-4-ylmethylene)amino)phenol) with Me₃In in a molar ratio of 1:1 lead to the formation of dimethylindium complexes of the general formula (L^1–4)InMe₂ (<strong>1–4</strong>). The molecular structures of <strong>1–4</strong> have been determined by single crystal X-ray analysis. In the crystal, all complexes form centrosymmetric dimers via coordination of bridging μ²-O atoms of the phenolate fragment to the metal atom of the neighboring molecule. The crystal packing of <strong>1–4</strong> represents infinite chains due to short contacts between each indium in the dimer and the pyridine nitrogen of the adjacent dimeric molecule. UV–vis absorption spectra of <strong>1–4</strong> have been recorded in various organic solvents. The position of the absorption band assigned to intraligand charge transfer (ILCT) in the UV–vis absorption spectra of <strong>1–4</strong> depends on the nature of the substituent in the phenolate moiety of L^1–4 and shifts hypsochromically with increasing of the electron acceptor properties of the substituents in the Schiff bases. The HOMO-LUMO energy gap calculated from the CV measurements for <strong>1–3</strong> also narrows with the introduction of the electron donor substituents in the ligand L. All complexes show fluorescence with broad emission bands in the range of 500–700 nm both in Me-THF solution and in the solid state.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142969"},"PeriodicalIF":4.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144306995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}