Polyhedron最新文献

{"title":"Ferrocene derivatives of desmuramyl peptide: Synthesis, conformational properties, and interactions with NOD2 receptor","authors":"Vesna Petrović Peroković ,&nbsp;Monika Kovačević ,&nbsp;Marija Paurević ,&nbsp;Mia Bušljeta ,&nbsp;Željka Car ,&nbsp;Rosana Ribić ,&nbsp;Lidija Barišić","doi":"10.1016/j.poly.2025.117516","DOIUrl":"10.1016/j.poly.2025.117516","url":null,"abstract":"<div><div>Desmuramyl peptide (DMP, <span>l</span>-alanyl-<span>d</span>-<em>iso</em>glutamine) activates the nucleotide-binding oligomerization-domain-containing protein 2 (NOD2) receptor and stimulates the immune response. Herein, we report the design, synthesis, and structural evaluation of the first ferrocene-containing DMPs. The incorporation of the turn-inducing ferrocene scaffolds into peptides often leads to improved conformational stability and biological activity of the resulting peptidomimetics. We have prepared ester-linked (<strong>3a</strong>/<strong>3b</strong>) and amide-linked (<strong>4a</strong>/<strong>4b</strong>) DMP derivatives containing methylene spacers of different lengths. Experimental structural characterization indicated the presence of an intramolecular hydrogen bond (IHB) forming a ten-membered ring (β-turn) as a folding motif in DMP, and that the type of linker and the length of the alkyl spacer have no significant effect on the IHB patterning. In all derivatives, the α-amide group of <em>iso</em>Gln acts as a hydrogen bond donor in β-turns. Docking studies were also performed, which allowed us to investigate the intricate atomic-level interactions between ferrocene derivatives and the target NOD2 receptor. The docking study indicated that derivatives with shorter alkyl spacers are better accommodated in the NOD2 binding site and form stronger interactions with amino acid residues within the binding pocket that are important for MDP binding. The α-amide group of <em>iso</em>Gln contributes most to good positioning and hydrogen bond formation within the NOD2 binding pocket.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117516"},"PeriodicalIF":2.4,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724120","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":"Exploring the structural, optical, electronic, and mechanical characteristics of the novel inorganic lead-free double perovskite K2CuSbBr6 for advanced optoelectronic devices","authors":"Md. Ferdous Rahman ,&nbsp;Tanvir Al Galib ,&nbsp;Mongi Amami ,&nbsp;Lamia Ben Farhat","doi":"10.1016/j.poly.2025.117513","DOIUrl":"10.1016/j.poly.2025.117513","url":null,"abstract":"<div><div>This study investigates the lead-free double perovskite K₂CuSbBr₆ as a non-toxic alternative to lead-based perovskites for optoelectronic applications. Using DFT calculations in CASTEP, we analyze its structural, electronic, optical, and mechanical properties. The material crystallizes in a cubic <em>Fm</em>-3m phase with a 10.93 Å lattice constant. Its indirect bandgap (0.32 eV, GGA-PBE) has the valence band maximum (VBM) at X and conduction band minimum (CBM) at L, with Cu 3d and Sb 5p states dominating electronic transitions. Optical analysis reveals strong absorption in visible and near-IR regions, peaking at 11.44 eV, a static dielectric constant of 8.31, and a refractive index of 3.22. Mechanical stability is confirmed via Born criteria, with a ductile nature (B/G = 3.42, Poisson’s ratio = 0.36) and anisotropic elastic behavior (Gmax/Gmin = 1.25). These results position K₂CuSbBr₆ as a stable and efficient material for next-gen optoelectronic devices, particularly solar cells.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117513"},"PeriodicalIF":2.4,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705052","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":"Novel terbium-based metal–organic framework for ratiometric sensing quinolone antibiotic in water","authors":"Xuliang Zhang ,&nbsp;Miaoyuan Zhang ,&nbsp;Qi Lu ,&nbsp;Wanru Qi ,&nbsp;Yongrui Zhang ,&nbsp;Xinli Lv ,&nbsp;Shuang Ma ,&nbsp;Yutian Yan ,&nbsp;Zhengnan Lin ,&nbsp;Xiangqian Li","doi":"10.1016/j.poly.2025.117508","DOIUrl":"10.1016/j.poly.2025.117508","url":null,"abstract":"<div><div>In the present work, we report a novel terbium-based metal organic framework, named {[Tb(Hddpd)(H₂O)₃]·2H₂O]}<em>_n</em> (Hddpd = 2,5-di(2′,4′-dicarboxylphenyl)-1,4-difluorobenzene). Single crystal X-ray diffraction (SC-XRD) has shown that the MOF has a two-dimensional structure. In addition, after a series of stability analyses, we found that the synthesized <strong>Tb-MOF</strong> also has excellent thermal, acid-base, and water stability. Interestingly, the <strong>Tb-MOF</strong> exhibits dual emission from both the ligand and metal centers, making it a natural ratiometric probe. It effectively detects ciprofloxacin (CIP) and norfloxacin (NOR) in water, with detection limits of 1.03 µmol/L for CIP and 1.35 µmol/L for NOR, and maintains excellent reusability over five cycles. The sensing mechanism, involving internal filtering effect (IFE) and photoinduced electron transfer (PET), highlights its potential as a highly efficient fluorescent sensor for antibiotic detection in aqueous environments.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117508"},"PeriodicalIF":2.4,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705054","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":"An efficient adsorptive tool for dye degradation: Green magnetite nanoparticles","authors":"G. Tejaswini ,&nbsp;Sk. Beebi ,&nbsp;V.Durga Praveena","doi":"10.1016/j.poly.2025.117500","DOIUrl":"10.1016/j.poly.2025.117500","url":null,"abstract":"<div><div>This research aims the adsorptive removal of methylene blue, a cationic dye from aqueous solutions using green synthesized magnetite nanoparticles with an aqueous leaf extract of Woodland Elaeocarpus (WEFe₃O₄NPs) as an adsorbent. The morphology and particle characteristics of WEFe₃O₄NPs are analysed by spectral, optical, magnetic and physiological studies using UV–Vis, FTIR, XRD, SEM-EDX, TEM-SAED, BET, VSM, and TGA respectively. Batch adsorption studies were carried out under varying experimental conditions of contact time, initial methylene blue (MB) concentration, adsorbent dosage and pH.<!--> <!-->Langmuir &amp; Freundlich isotherms and Pseudo first order &amp; Pseudo second order kinetic models were analysed with the experimental data. The results indicated that at pH of 11 and contact time of 150 min were optimal for the methylene blue adsorption onto WEFe₃O₄NPs. With these optimal conditions, the study achieved a maximum removal efficiency of 91% for an initial dye concentration of 5 mg/L. The experimental data was suitably fitted by the Langmuir and pseudo-second order kinetic model denoting a chemisorption and a monolayer process. Further, this article provides the comparative study on efficiency of various Fe₃O₄ NPs derived from bio-extracts in adsorptive expulsion of methylene blue. These findings confirm that WEFe₃O₄NPs hold great potential as an effective adsorbent for MB dye from wastewater.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117500"},"PeriodicalIF":2.4,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685328","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":"Homo- and heterometallic chloranilate-based complexes of different nuclearity obtained using building blocks [MIII(C6O4Cl2)3]3− (MIII = Fe and Cr)","authors":"Lidija Molčanov,&nbsp;Marijana Jurić,&nbsp;Sanja Burazer,&nbsp;Krešimir Molčanov","doi":"10.1016/j.poly.2025.117498","DOIUrl":"10.1016/j.poly.2025.117498","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The crystal structures of seven homo- or heterometallic chloranilate-based compounds containing units of different nuclearity have been reported and described: mononuclear [(C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;N][Cr(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;]·CH&lt;sub&gt;3&lt;/sub&gt;CN·3H&lt;sub&gt;2&lt;/sub&gt;O (&lt;strong&gt;1&lt;/strong&gt;), [(C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;N]&lt;sub&gt;3&lt;/sub&gt;[Fe(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt;]·CH&lt;sub&gt;3&lt;/sub&gt;CN·H&lt;sub&gt;2&lt;/sub&gt;O (&lt;strong&gt;2&lt;/strong&gt;) and [(C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;N]&lt;sub&gt;2&lt;/sub&gt;[Cu(H&lt;sub&gt;2&lt;/sub&gt;O)(terpy)Cl][Cr(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt;] (&lt;strong&gt;3&lt;/strong&gt;; terpy = 2,2′:6′,2′′-terpyridine), dinuclear chloranilato-bridged [(C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;N][Cu(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;(phen)(&lt;em&gt;µ-&lt;/em&gt;chloranilato-1κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;1&lt;/sup&gt;,O&lt;sup&gt;2&lt;/sup&gt;&lt;/em&gt;:2κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;3&lt;/sup&gt;,O&lt;sup&gt;4&lt;/sup&gt;&lt;/em&gt;)Cr(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;]·2CH&lt;sub&gt;3&lt;/sub&gt;CN·7H&lt;sub&gt;2&lt;/sub&gt;O (&lt;strong&gt;4&lt;/strong&gt;; phen = 1,10-phenanthroline) and chloride-bridged {[Cu(H&lt;sub&gt;2&lt;/sub&gt;O)(terpy)(&lt;em&gt;µ&lt;/em&gt;-Cl)Cu(terpy)Cl][Cu(H&lt;sub&gt;2&lt;/sub&gt;O)(terpy)Cl][Fe(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt;]}&lt;sub&gt;2&lt;/sub&gt;·X (X = &lt;em&gt;n&lt;/em&gt;CH&lt;sub&gt;3&lt;/sub&gt;CN, &lt;em&gt;n&lt;/em&gt;CH&lt;sub&gt;3&lt;/sub&gt;OH, &lt;em&gt;n&lt;/em&gt;H&lt;sub&gt;2&lt;/sub&gt;O) (&lt;strong&gt;5&lt;/strong&gt;), trinuclear chloranilato-bridged [Cu(H&lt;sub&gt;2&lt;/sub&gt;O)(terpy)Cl][Cu(H&lt;sub&gt;2&lt;/sub&gt;O)(terpy)(&lt;em&gt;µ-&lt;/em&gt;chloranilato-1κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;1&lt;/sup&gt;,O&lt;sup&gt;2&lt;/sup&gt;&lt;/em&gt;:2κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;3&lt;/sup&gt;,O&lt;sup&gt;4&lt;/sup&gt;&lt;/em&gt;)Cu(terpy) (&lt;em&gt;µ-&lt;/em&gt;chloranilato-1κ&lt;em&gt;O&lt;sup&gt;1&lt;/sup&gt;:&lt;/em&gt;2κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;3&lt;/sup&gt;,O&lt;sup&gt;4&lt;/sup&gt;&lt;/em&gt;)Fe(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;]·3CH&lt;sub&gt;3&lt;/sub&gt;CN (&lt;strong&gt;6&lt;/strong&gt;) and [(C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;N]&lt;sub&gt;4&lt;/sub&gt;[Cr(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;(&lt;em&gt;µ-&lt;/em&gt;chloranilato-1κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;1&lt;/sup&gt;,O&lt;sup&gt;2&lt;/sup&gt;&lt;/em&gt;:2κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;3&lt;/sup&gt;,O&lt;sup&gt;4&lt;/sup&gt;&lt;/em&gt;)Cu(im)&lt;sub&gt;2&lt;/sub&gt;(&lt;em&gt;µ&lt;/em&gt;-chloranilato-1κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;1&lt;/sup&gt;,O&lt;sup&gt;2&lt;/sup&gt;&lt;/em&gt;:2κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;sup&gt;3&lt;/sup&gt;,O&lt;sup&gt;4&lt;/sup&gt;&lt;/em&gt;)Cr(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;] (&lt;strong&gt;7&lt;/strong&gt;; im = imidazole). The compounds were studied by single-crystal and powder X-ray diffraction and IR spectroscopy. Crystallographic analysis revealed that compounds &lt;strong&gt;1&lt;/strong&gt;–&lt;strong&gt;4&lt;/strong&gt; and &lt;strong&gt;7&lt;/strong&gt; comprise one or more [(C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;N]&lt;sub&gt;4&lt;/sub&gt;&lt;sup&gt;+&lt;/sup&gt; cations, while compounds &lt;strong&gt;3&lt;/strong&gt; and &lt;strong&gt;6&lt;/strong&gt; contain mononuclear copper(II) cation, [Cu(H&lt;sub&gt;2&lt;/sub&gt;O)(terpy)Cl]&lt;sup&gt;+&lt;/sup&gt;. The structure of the solvate of the starting building block, [(C&lt;sub&gt;4&lt;/sub&gt;H&lt;sub&gt;9&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;N]&lt;sub&gt;3&lt;/sub&gt;[Fe(C&lt;sub&gt;6&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt;]·CH&lt;sub&gt;3&lt;/sub&gt;CN·H&lt;sub&gt;2&lt;/sub&gt;O (&lt;strong&gt;2&lt;/strong&gt;), whose crystal struc","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117498"},"PeriodicalIF":2.4,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685327","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":"Synthesis, characterization and theoretical studies of three similar nickel (II) complexes: Biological and photocatalytic applications","authors":"Amrutha Mohan,&nbsp;Lakshmi V. Menon,&nbsp;K.K. Mohammed Hashim,&nbsp;E. Manoj","doi":"10.1016/j.poly.2025.117499","DOIUrl":"10.1016/j.poly.2025.117499","url":null,"abstract":"<div><div>Three similar nickel(II) complexes [Ni(HL)L]Cl⋅2CH₃OH⋅4H₂O (<strong>1</strong>), [Ni(HL)L]NO₃⋅3H₂O (<strong>2</strong>) and [Ni(HL)L]Br⋅4H₂O (<strong>3</strong>) of quinoline-2-carbaldehyde-N(4)-cyclohexylthiosemicarbazone (HL) were prepared and characterized physicochemically, while computational analysis was done by density functional theory (DFT). Metal ions are coordinated by the ligands in both neutral and mono deprotonated forms in all the complexes. <em>In vitro</em> and <em>in silico</em> antibacterial studies against <em>Escherichia coli</em> and <em>Staphylococcus aureus</em> have revealed the efficacy of the complexes compared to the free ligand. <em>In vitro</em> analysis showed higher activity of the chloride complex compared to the nitrate and bromide counterpart complexes.<!--> <!-->Also, the ligand HL and the complexes were examined for their <em>in vitro</em> cytotoxicity on MCF‐7 breast cancer cell line. The ligand with greater potency exhibits an IC₅₀ value of 109.44 μM compared to complex <strong>1</strong> (IC₅₀ 360.55 μM), complex <strong>2</strong> (IC₅₀ 134.89 μM) and complex <strong>3</strong> (IC₅₀ 227.23 μM), which is also in agreement with <em>in silico</em> molecular docking study with DNA. The DNA binding studies of the complexes with CT-DNA confirm the groove mode of binding, while gel electrophoresis indicates endonucleolytic cleavage and fragmentation of DNA due to complex <strong>1</strong>. Solid-state energy gaps of complexes <strong>1</strong>–<strong>3</strong> are evaluated through the Kubelka-Munk model, while intense charge transfer bands are also observed at ∼2.65 eV. Furthermore, the photocatalytic activity of HL and complexes were performed against methylene blue (MB) in presence of sunlight. After 120 min, the degradation efficiency of MB reached 22, 47, 58 and 55 % with HL and respective complexes <strong>1</strong>, <strong>2</strong> and <strong>3</strong>.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117499"},"PeriodicalIF":2.4,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704939","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":"Inorganic nanoparticles fabricated in poly(methyl methacrylate-acrylic acid) hydrogels as efficient catalyst for the reduction of dyes: A RSM study","authors":"Khalida Naseem ,&nbsp;Zainab Aqeel ,&nbsp;Ayesha Tahir ,&nbsp;Jawayria Najeeb ,&nbsp;Asad Aziz ,&nbsp;Saba Urooge Khan ,&nbsp;Sajjad Haider ,&nbsp;Kamran Alam","doi":"10.1016/j.poly.2025.117487","DOIUrl":"10.1016/j.poly.2025.117487","url":null,"abstract":"<div><div>This study investigates the catalytic reduction of Congo red (CR), a harmful anionic diazo dye, using Ag NPs loaded poly(methyl methacrylate-acrylic acid) microgel [PMMA-AAc@MIc)]. Ag-PMMA-AAc@MIc was prepared via free radical precipitation polymerization followed by the fabrication of Ag NPs using an <em>in-situ</em> reduction method. The synthesized PMMA-AAc@MIc and Ag-PMMA-AAc@MIc were characterized through UV–Visible (UV–Vis) spectroscopy, Fourier Transform Infrared (FTIR) spectroscopy, Dynamic light scattering (DLS), Field Emission Scanning Electron Microscopy (FE-SEM), and Thermo-gravimetric Analysis (TGA). The catalytic efficiency of Ag-PMMA-AAc@MIc particles was evaluated by adopting the reduction of CR dye as benchmark reaction. The reduction process was optimized using Response Surface Methodology (RSM) that considered the effects of varying concentrations of CR, NaBH₄, and hybrid microgel dosage on the values of percentage reduction of CR. The catalytic performance of Ag-PMMA-AAc@MIc for CR reduction was assessed by recording the UV–Vis spectra. Kinetic studies indicate that reduction reaction follows the pseudo first order kinetic model with a rate constant (k_app) found as 0.336 min⁻¹ for reduction of CR. ANOVA analysis further validated the significance of the quadratic model. The optimized reaction conditions favored the rapid degradation of CR while minimizing the use of NaBH₄ and hybrid microgel dose. The catalyst was found efficient for the reduction of CR upon reuse. This research contributes to the development of cost-effective and environmental sustainable catalysts for toxic dye removal from water sources, addressing the urgent need for efficient wastewater treatment.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117487"},"PeriodicalIF":2.4,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705053","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":"Crystalline solid state reactivity and solvent effects in cobalt chloride salts with 18-crown-6","authors":"Jacob P. Brannon ,&nbsp;Zijie Zhang ,&nbsp;Kevin Liang ,&nbsp;Moisés Bravo ,&nbsp;S. Chantal E. Stieber","doi":"10.1016/j.poly.2025.117496","DOIUrl":"10.1016/j.poly.2025.117496","url":null,"abstract":"<div><div>Co-crystals of 1,4,7,10,13,16-hexaoxacyclooctadecane (18-crown-6) with CoCl₂ salts were synthesized in CH₃CN and THF, resulting in the structural characterization of [Co(CH₃CN)₄(H₂O)₂(18-crown-6)][CoCl₃(H₂O)]₂ and [Co(H₂O)₆(18-crown-6)₂(THF)][CoCl₄], respectively. Upon drying, the blue crystal of [Co(H₂O)₆(18-crown-6)₂(THF)][CoCl₄] underwent a solid state reaction to form two new species with pink and blue crystals. The pink crystals were identified as CoCl₂(H₂O)₄⋅(H₂O), and the blue crystals identified as CoCl₃(μ-Cl)Co(H₂O)₅(18-crown-6)_1.5 with a bridging Cl atom. These structures highlight the effect that solvent has on packing, cell volumes, and hydrogen bonding networks, and demonstrate a rare example of a solid state crystalline reaction.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117496"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cadmium uptake by magnetic nano sorbent on Eucalyptus extract","authors":"Ezzat Azari,&nbsp;Mahmood Niad","doi":"10.1016/j.poly.2025.117497","DOIUrl":"10.1016/j.poly.2025.117497","url":null,"abstract":"<div><div>This study aimed to evaluate the removal of cadmium using a magnetic nano sorbent derived from Eucalyptus extract. The sorbent was characterized by X-ray diffraction analysis, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, vibrating sample magnetometer, and Fourier-transform infrared spectroscopy. Factors affecting Cd uptake, including pH, initial Cd concentration, temperature, and contact time, were studied. Response surface methodology and an adaptive network-based fuzzy inference system were employed to predict the optimum conditions for cadmium adsorption. Various models were used to fit the kinetic experimental data, and thermodynamic variables were calculated.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117497"},"PeriodicalIF":2.4,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684858","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":"Ni@Fe3O4/l-alanine-acrylamide nanocomposite catalyzed Suzuki transformation reactions and estrogen inhibitory activity: Experimental and docking investigation","authors":"Poonam Rani,&nbsp;Vandana,&nbsp;Karampreet Kaur,&nbsp;Babaldeep Kaur,&nbsp;Kamal Nain Singh,&nbsp;Amarjit Kaur,&nbsp;Gurjaspreet Singh,&nbsp;Sudha Malik,&nbsp;Jigmet Angmo,&nbsp;Pawan","doi":"10.1016/j.poly.2025.117495","DOIUrl":"10.1016/j.poly.2025.117495","url":null,"abstract":"<div><div>A simple and efficient method was developed to prepare Ni@Fe₃O₄/<span>l</span>-Alanine-Acrylamide nanocomposite(Ni@Fe₃O₄/Ala-AA) as a magnetic-supported heterogeneous catalyst. The prepared catalyst has been characterized through XRD, FTIR and HR-TEM examinations. The obtained magnetic nanocomposite exhibited excellent activity as a new heterogeneous magnetic catalyst for Suzuki coupling reaction under mild conditions along with high level of reusability. This procedure has advantages such as simplicity of work-up, ecofriendlyreaction medium, low cost and mild conditions of reaction. In addition, thebinding modes of prepared inorganic–organic hybrid nanocomposite to estrogen receptor were studied by moleculardocking to investigate their estrogen inhibitory activity.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117495"},"PeriodicalIF":2.4,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643469","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}