Journal of Molecular Structure最新文献

{"title":"Synthesis, structural analysis, and computational investigations of metronidazole and climbazole derivatives","authors":"Ebrar Nur Özkan ,&nbsp;Melek Gökmen Karakaya ,&nbsp;Özlem Gündoğdu Aytaç ,&nbsp;Ertan Şahin ,&nbsp;Abdullah Menzek","doi":"10.1016/j.molstruc.2025.144223","DOIUrl":"10.1016/j.molstruc.2025.144223","url":null,"abstract":"<div><div>This study details the synthesis, characterization, and in silico studies of two new molecules, 4-(3-(2-methyl-5-nitro-1<em>H</em>-imidazol-1-yl)propyl)phthalonitrile (<strong>5</strong>) and 1-(4-chloro-2-nitrophenoxy)-1-(1<em>H</em>-imidazol-1-yl)-3,3-dimethylbutan-2-one (<strong>7</strong>), which are derivatives of metronidazole and climbazole. The structural description of nitro-climbazole (<strong>7</strong>) was confirmed by single crystal X-ray analysis, which revealed the monoclinic crystal system with the space group P2₁/n. Complementary to the experimental findings, computational studies were carried out using Density Functional Theory (DFT) with Gaussian 09 software. These calculations, including geometry optimization and frequency analysis, were performed at the mPW1PW91/6-311G(d,p) level for molecule <strong>5</strong> and at the wb97xd/6-311G(d,p) level for molecule <strong>7</strong>. These analyses yielded important data regarding the stability and electronic structures of the molecules. Hirshfeld surface analysis based on CIF data obtained from the crystal structure <strong>7</strong> revealed intermolecular H∙∙∙H, O∙∙∙H, and Cl∙∙∙H contacts, demonstrating the contribution of these interactions to the stability of the crystal structure. Energy framework analyses elucidated the internal interactions of the structure by visualizing the cohesive forces within the crystal lattice. Frontier Molecular Orbital (FMO) analysis of molecules <strong>5</strong> and <strong>7</strong> revealed the distribution of their HOMO and LUMO orbitals, providing insights into their electronic behavior and reactivity potential. Furthermore, surface Electrostatic Potential (ESP) mapping identified electron-rich and electron-poor regions within the molecules, providing complementary information regarding potential biological interaction sites. Furthermore, their antibacterial and antifungal activities were investigated using in silico methods. This study, which combines experimental and theoretical approaches, comprehensively reveals the structural and electronic properties of the synthesized molecules.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144223"},"PeriodicalIF":4.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270895","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":"Crystallographic, hirshfeld surface, and DFT analyses of a fluorine–bromine schiff base: Insights into structural features and MAO-A binding potential","authors":"Medine Karadag-Alpaslan ,&nbsp;Abdelmadjid Benmohammed ,&nbsp;Emine Berrin Poyraz ,&nbsp;Abdelkader Chouaih ,&nbsp;Necmi Dege ,&nbsp;Rachida Rahmani ,&nbsp;Youcef Megrouss ,&nbsp;Ayada Djafri","doi":"10.1016/j.molstruc.2025.144218","DOIUrl":"10.1016/j.molstruc.2025.144218","url":null,"abstract":"<div><div>In this study, a fluorine–bromine-substituted Schiff base compound, (E)-2-(((2-bromophenyl)imino)methyl)-6-fluorophenol (BFSB), was synthesized and structurally investigated using both experimental and theoretical approaches. The crystal structure, determined by single-crystal X-ray diffraction, revealed an orthorhombic system featuring a stabilizing intramolecular O–H···N hydrogen bond, complemented by halogen and dispersion interactions, as demonstrated through Hirshfeld surface and energy framework analyses. Computational studies employing Density Functional Theory (DFT) provided a reliable match with experimental geometry and offered insight into the molecule’s electronic structure and reactivity. Additionally, ADMET evaluations predicted favorable drug likeness and ease of synthesis despite some pharmacokinetic limitations. Molecular docking simulations were conducted against a range of protein targets to explore potential biological interactions, among which MAO-A showed the strongest affinity. Overall, the results underscore the relevance of combining crystallographic data with computational modeling to characterize multifunctional small molecules.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144218"},"PeriodicalIF":4.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269855","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":"Bio-inspired one-dimensional cadmium halide stabilized by cytosinium: Structural, spectroscopic and theoretical investigations","authors":"Hesna Messalaoui ,&nbsp;Radhwane Takouachet ,&nbsp;Rim Benali-Cherif ,&nbsp;Wahiba Falek ,&nbsp;Lynda Golea ,&nbsp;Amel Marir ,&nbsp;Erwann Jeanneau ,&nbsp;Oumaima Ghodbane ,&nbsp;Nourredine Benali-Cherif","doi":"10.1016/j.molstruc.2025.144216","DOIUrl":"10.1016/j.molstruc.2025.144216","url":null,"abstract":"<div><div>Inspired by biomolecular recognition strategies, hybrid organic–inorganic cadmium halides are emerging as versatile materials for optoelectronic and dielectric applications, owing to their structural diversity and tunable physical properties. In this study, we report the synthesis and comprehensive characterization of a new cadmium chloride hybrid compound incorporating cytosinium cations; Bis(cytosinium) chloride trichlorocadmate hydrate (<strong>1</strong>). Single-crystal X-ray diffraction reveals a monoclinic structure composed of infinite [CdCl₃]⁻ chains interconnected by hydrogen bonding and electrostatic interactions. Spectroscopic analyses (UV–Vis and FTIR) confirm the optical transparency and vibrational features associated with the inorganic framework and organic cations, while SEM images show a well-defined needle-like morphology. Density functional theory calculations, <em>Hirshfeld</em> surface analysis and full interaction maps (FIM) provide further insight into the electronic structure and intermolecular interactions that stabilize the crystal lattice. This work highlights, for the first time, the integration of a nitrogenous nucleobase (cytosine) into a cadmium chloride hybrid system, offering a biomimetic pathway toward multifunctional crystalline materials. These results pave the way for the design of bioinspired halide frameworks with potential optoelectronic and dielectric functionalities.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144216"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222873","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":"Transition metal-directed architectures constructed from Anderson-type polyoxmatelates with different electrocatalytic hydrogen production performance in alkaline/seawater medium","authors":"Zhifei Zu,&nbsp;Zhihan Chang,&nbsp;Yaling Zhu,&nbsp;Juju Liang,&nbsp;Yuchu Lin,&nbsp;Haining Jiang,&nbsp;Xiuli Wang","doi":"10.1016/j.molstruc.2025.144217","DOIUrl":"10.1016/j.molstruc.2025.144217","url":null,"abstract":"<div><div>In this work, four new Anderson-type polyoxometalate-based metal-organic complexes (MOCs) with different central metals and various architectures, namely, {Cu₃(3-AT)₂[(TeMo₆O₂₄)](H₂O)₈}·6H₂O (<strong>1</strong>), {Co₃(3-AT)₂[(TeMo₆O₂₄)](H₂O)₈}·6H₂O (<strong>2</strong>), {Ni₃(3-AT)₂[(TeMo₆O₂₄)](H₂O)₈}·6H₂O (<strong>3</strong>), {Co₂(3-AT)₂[CrMo₆(OH)₅O₁₉](H₂O)₄}·7H₂O (<strong>4</strong>), were synthesized <em>via</em> hydrothermal or solvothermal methods. Their composition and structure were characterized by single-crystal X-ray diffraction, IR spectroscopy, powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). The influence of the central metal ion on the structure was discussed. The electrocatalytic hydrogen evolution (HER) performances of the title complexes <strong>1–4</strong> modified cloth carbon electrodes (<strong>1–4</strong>/CC) in alkaline solution and simulated seawater condition were systematically studied. Notably, <strong>1/</strong>CC exhibited the lowest overpotential of 30.5 mV at the current density of 10 mA cm^-2 for HER in 1 M KOH. Furthermore, in simulated seawater, <strong>1</strong>/CC maintained a low overpotential of 34.8 mV at 10 mA cm^-2 for HER. The central metals and their coordination modes show a significant influence on their electrocatalytic performance. In addition, complex <strong>1</strong> also shows electrocatalytic activity towards the reduction reaction of the CO₂ (CO₂RR).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144217"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223611","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, structure, and single-molecule magnet property of a mixed cyanide-oxo-bridged {FeIII2FeII2} complex featuring pentagonal bipyramidal Fe(II) centers","authors":"Fu-Xing Shen ,&nbsp;Kun-Hua Zhang ,&nbsp;Ao-Na Sun ,&nbsp;Jiong Yang ,&nbsp;Dong Shao","doi":"10.1016/j.molstruc.2025.144209","DOIUrl":"10.1016/j.molstruc.2025.144209","url":null,"abstract":"<div><div>The first cyanide-oxo-bridged tetranuclear {Fe^III₂Fe^II₂} complex, {[(Tp*)Fe^III(CN)₃][Fe^II(tdmmb)]O}₂·H₂O·3MeOH (<strong>Fe₄</strong>) (Tp* = hydrotris(3,5-dimethylpyrazolyl)borate, tdmmb = 1,3,10,12-tetramethyl-1,2,11,12-tetra-aza[[3](2,6)pyridino[3](2,9)-1,10-phenanthrolinophan-2,10-diene) was prepared and structurally and magnetically characterized. Structural characterization of the tetranuclear molecule reveals an uncommon structure in which a pentagonal bipyramidal iron(II) sites (<em>S</em> = 2) are connected by one single O^2- bridge and further the Fe(II) dimer are bridged terminally by two tricyanoferrate(III) anions (<em>S</em> = 1/2). Magnetic susceptibility reveals antiferromagnetic coupling between Fe³⁺-CN-Fe²⁺ and Fe²⁺-O-Fe²⁺ centers, with the coupling constants of <em>J</em>_{Fe(III)/Fe(II)} = -4.8 cm⁻¹ and <em>J</em>_{Fe(II)/Fe(II)} = -11.2 cm⁻¹, to give an <em>S</em> = 5 ground state. This <strong>Fe₄</strong> molecule was found to exhibit the single-molecule magnet (SMM) behavior with the effective energy barrier <em>U</em>_eff = 38.2 K. Furthermore, an open magnetic hysteresis loop was observed for the compound. This work provides not only a rare cyanide-oxo mixed bridged complex but also suggest pentagonal bipyramidal Fe(II) building block represents a promising avenue to create high-performance single molecule magnets.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144209"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270270","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":"Spectroscopic investigations and TD-DFT analysis of 5-Mercapto-1-phenyl-1H-tetrazole molecule: Experimental and theoretical insights","authors":"Ravish Kumar Uppadhayay ,&nbsp;Soumendra K. Roy ,&nbsp;Ajeet Singh ,&nbsp;Jayant Teotia ,&nbsp;Ashish Kumar ,&nbsp;Kunwar Vikram","doi":"10.1016/j.molstruc.2025.144206","DOIUrl":"10.1016/j.molstruc.2025.144206","url":null,"abstract":"<div><div>In this study, in-depth insight molecular properties of 5-Mercapto-1-phenyl-1H-tetrazole based on the experimental as well as theoretical calculations is discussed. Room temperature FT-Raman and FT-IR spectroscopic experimental measurement is done to explore the vibrational characteristics. Detail theoretical calculations performed in several steps. The theoretical calculation of Raman and IR spectra of monomer and dimer, are compared to the experimental FT-Raman and FT-IR spectra exhibit –SH group is only participate in the intermolecular interactions through hydrogen bonding. The hydrogen bonding S-H⋯N induces a significant change in the energy of the –SH vibration due to the delocalization of the proton's orbital. This delocalization in the intermolecular interactions mechanism is discussed on the basis of electronegativity of atoms and molecular electrostatic potential surface of the fully optimized structure. The detail natural bond orbital analysis of 1-H tetrazole molecule with subsequent addition of mercapto functional and phenyl group addition is done to explore the hybridization and hyper-conjugation effect in each 1H-tetrazole derivative to discuss the stability. These studies explicitly reveal the chemical reactivity and active site of three subsequent of 1-H tetrazole molecule fallowed by the addition of mercapto functional and phenyl group. TD-DFT evaluation is done to interprtate electronic absorption properties in different solvents. The HOMO and LUMO energies and delocalization of charges in different solute-solvent interaction is discussed.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144206"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270617","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":"Ruthenium(II)-arene complexes containing β-diketonates: Leishmanicidal activity evaluated by the combination of experimental data, docking and DFT calculations","authors":"Roberta R. Macêdo ,&nbsp;Victor M. Miranda ,&nbsp;Tássia R. Costa ,&nbsp;Renata M.S. Teixeira ,&nbsp;Samuel de Souza e Silva ,&nbsp;Antonio E.H. Machado ,&nbsp;Guedmiller S. de Oliveira ,&nbsp;Diesley M. da Silva Araújo ,&nbsp;Victor M. Deflon ,&nbsp;Pedro I.S. Maia ,&nbsp;Kelly A.G. Yoneyama ,&nbsp;Gustavo Von Poelhsitz","doi":"10.1016/j.molstruc.2025.144215","DOIUrl":"10.1016/j.molstruc.2025.144215","url":null,"abstract":"<div><div>In this study, we investigated the leishmanicidal activity of four β-diketones, 4,4,4-trifluoro-1-phenyl-1,3-butanedione (HL₁), 2-thenoyltrifluoroacetone (HL₂), 4,4,4-trifluoro-1-(4-bromophenyl)-1,3-butanedione (HL₃) and 4,4,4-trifluoro-1-(4-fluorophenyl)-1,3-butanedione (HL₄), and their corresponding ruthenium(II) arene complexes with general formula [Ru(ƞ⁶-<em>p</em>-cymene)(L₁_–₄)Cl] <strong>(1–4)</strong>. The compounds were fully characterized by FTIR, UV–Vis, ¹H and ¹⁹F{¹H} NMR, and elemental analysis, and the crystal structure of the new complex <strong>4</strong> was determined, confirming the expected piano-stool geometry. The β-diketones exhibited good to moderate antileishmanial activity against <em>Leishmania (</em>L.<em>) amazonensis</em> promastigotes, with HL₄ being the most active (IC₅₀ = 9.53 μM). In contrast, coordination to Ru(II) generally reduced biological activity, with complexes <strong>1–4</strong> showing only moderate to low effects <strong>(</strong>IC₅₀ = 55.8 – 90.5 μM). Cytotoxicity assays on RAW 264.7 macrophages revealed limited selectivity for both ligands and complexes (SI ≤ 2.0). Electronic structure analyses using TD-DFT confirmed the main features of the experimental UV–Vis spectra, identifying intraligand charge transfer (ILCT), ligand-to-ligand charge transfer (LLCT), and metal-to-ligand charge transfer (MCLT) transitions. Frontier orbital analysis indicated that the HOMO is mainly centered on Ru(II) and its coordination sphere, while the LUMO is delocalized on the β-diketonate ligands, consistent with MLCT transitions. Finally, molecular docking and quantum mechanical calculations performed on complex <strong>4</strong> revealed promising binding affinities toward two relevant <em>Leishmania</em> protein targets (1LML and 4KPC), supported by charge transfer interactions within this binding sites. Altogether, while the Ru(II) complexes demonstrated limited in vitro leishmanicidal potency, this work provides valuable insights into the structural and electronic factors influencing activity. These results highlight the potential of rationally modifying β-diketonate ligands and the Ru(II) coordination environment as a strategy to optimize future antileishmanial candidates.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144215"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222863","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, characterization, anticancer activity of novel chalcone derivatives and the efficacy of electroporation","authors":"Mehmet Eşref ALKIŞ,&nbsp;Adem KORKMAZ","doi":"10.1016/j.molstruc.2025.144184","DOIUrl":"10.1016/j.molstruc.2025.144184","url":null,"abstract":"<div><div>Cancer remains a major life-threatening disease, and the discovery or synthesis of novel cytotoxic agents is a globally pursued research objective. In this study, chalcone-sulfonate compounds containing different heterocycle motifs were synthesized for the first time and evaluated for their anticancer activity. Chalcone-sulfonate derivatives containing new heterocycle motifs were characterized using various spectroscopic techniques such as ¹H NMR, ¹³C NMR and HRMS. The anticancer activities of the newly synthesized chalcone–sulfonate derivatives were evaluated in A549 lung cancer cells, while their biocompatibility was assessed in the L-929 fibroblast cell line using the MTT assay. Additionally, the efficacy of electroporation (EP) on the cytotoxicity of these compounds in the A549 cancer cells was examined. Based on the study's findings all chalcone derivatives exhibited selective anticancer activity, with lower IC₅₀ values on cancer cells compared to fibroblast cells. Compound 4 demonstrated the highest selectivity toward cancer cells (IC₅₀ = 27.40 µM, selectivity index (SI) = 4.54), followed by compound 1 (IC₅₀ = 63.04 µM, SI = 3.26). Compounds 2 (IC₅₀ = 36.38 µM, SI = 2.43) and 3 (IC₅₀ = 56.34 µM, SI = 2.49) showed moderate selectivity. Co-administration of EP with the compounds resulted in substantially greater anticancer activity than treatment with the compounds alone (<em>p</em> &lt; 0.05). In conclusion, chalcone derivatives, particularly compounds 1 and 4, exhibited significant anticancer activity in A549 cells, may represent promising candidates for further investigation as potential chemotherapeutic agents for lung cancer treatment. Their combined use with EP appears to yield promising results, suggesting enhanced therapeutic efficacy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144184"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222997","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":"Triangular dodecahedral Dy(III) single-ion magnets with pseudo-mono-axial ligand field","authors":"Yawen Wang ,&nbsp;Hong Li ,&nbsp;Shaojun Zheng ,&nbsp;Lei Chen ,&nbsp;Shu-Chang Luo ,&nbsp;Peipei Cen ,&nbsp;Ulli Englert","doi":"10.1016/j.molstruc.2025.144203","DOIUrl":"10.1016/j.molstruc.2025.144203","url":null,"abstract":"<div><div>Taking advantage of a bulky heptadentate organic ligand tris{[2-((imidazol-4-yl)methyl)amino]ethyl}amine (L) weakly binding to the central Dy(III) ion, two new eight-coordinate triangular dodecahedral Dy(III) complexes, [Dy(L)(F₅PhO)₂](BPh₄)₂·2CH₃CN (F₅PhOH = pentafluorophenol, <strong>1</strong>) and [Dy(L)(2,6-dichloro-4-nitro-PhO)](BPh₄)₂·CH₃CN (2,6-dichloro-4-nitro-PhOH = 2,6-dichloro-4-nitrophenol, <strong>2</strong>), were synthesized and characterized by X-ray diffraction, magnetic measurements, and theoretical calculations. Complexes <strong>1</strong> and <strong>2</strong> exhibit typical single-molecule magnet (SMM) behavior, with effective energy barriers of 69(6) K and 35(1) K, respectively. Detailed ab initio calculations were performed to further elaborate on the electronic and magnetic structures of the low-lying energy levels for both complexes. The theoretical results indicate that the presence of strongly electron-withdrawing substituents such as fluorine, chlorine, and nitro groups in the axial ligands leads to the reduction of the negative charge distribution in the axial ligand field, thus weakening the magnetic anisotropy of the oblate-shaped Dy(III) ion, which is also confirmed by the analysis of magneto-structural relationship.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144203"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269851","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":"High-efficiency photocatalyst based on bis(dimethylglyoximato)nickel(II) complex and Fe3O4 (magnetite) nanoparticles for rapid degradation of toxic dyes in aqueous medium","authors":"Rahman Saeed ,&nbsp;Tanveer ul Haq Zia ,&nbsp;Wei Sun ,&nbsp;Paulo Sérgio Taube ,&nbsp;Mansoor Ahmad ,&nbsp;Kashif Gul ,&nbsp;Behisht Ara","doi":"10.1016/j.molstruc.2025.144207","DOIUrl":"10.1016/j.molstruc.2025.144207","url":null,"abstract":"<div><div>The discharge of toxic dyes like methylene blue (MB) and nigrosin black (NB) from industrial effluents poses a severe environmental threat. While photocatalysis is a promising solution, developing efficient and environmentally benign catalyst remains a significant challenge. In order to address it, a mesoporous metal-organic framework (MOF) heterostructured composite is prepared through the functionalization of bis(dimethylglyoximato)nickel(II) complex microrods with magnetite Fe₃O₄ nanoparticles. SEM analysis depicts large (0.2–1.0 μm), well-defined facets with sharp, terraced steps on these parallel structures apparent as semi-nano rods of [Ni(DMG)₂] complex. Spherical Fe₃O₄ nanoparticles (50–100 nm in diameter) were immobilized on the surface of the [Ni(DMG)₂] microrods. Fe₃O₄ nanoparticles exhibited crystallite sizes of 20–50 nm, while the [Ni(DMG)₂] microrods displayed a semi-crystalline periphery with finer crystallites of 1–2 nm. XRD validated retention of spinel Fe₃O₄ and [Ni(DMG)₂] crystallinity, and DRS showed a reduced bandgap of 1.45 eV as compared to 2.13 eV for pure Fe₃O₄ due to enhanced visible-light absorption by organic complex. The mesoporous structure of [Ni(DMG)₂]-Fe₃O₄-MOF have a surface area of 18.09m²/g was confirmed with BET. The composite demonstrated exceptional photocatalytic performance under visible light, achieving 95 % degradation of MB within 30 min and 91 % degradation of NB within 50 min using minimal catalyst doses of 0.05 g and 0.06 g, respectively. Kinetic studies adhered to a pseudo-second-order model, and mineralization was confirmed by the 89 % reduction from 1800 mg/L to 200 mg/L after 90 min in chemical oxygen demand (COD). This work establishes that the [Ni(DMG)₂]-Fe₃O₄-MOF composite is a highly efficient, reusable, and practical photocatalyst for sustainable wastewater treatment.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144207"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270349","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}