Journal of Molecular Structure最新文献

{"title":"Synthesis, Characterization, and Application of Natural Occurring Hydroxy Functionalized Benzoate based Ionic Liquids as Catalyst for 2-amino-7-hydroxy-4H-chromene Derivatives under Ultrasound Irradiation","authors":"Muhammad Naveed Javed ,&nbsp;Hadeesa Batool ,&nbsp;Mahwish Mobeen Khan ,&nbsp;Shoaib Muhammad ,&nbsp;Imran Ali Hashmi ,&nbsp;Kashif Riaz ,&nbsp;Ahmed Bari ,&nbsp;William Henderson ,&nbsp;Firdous Imran Ali","doi":"10.1016/j.molstruc.2025.142100","DOIUrl":"10.1016/j.molstruc.2025.142100","url":null,"abstract":"<div><div>The Hydroxy functionalized benzoate based Ionic Liquids (ILs) were synthesized and characterized by Nuclear Magnetic Resonance (NMR), High-Resolution Electrospray ionization mass spectrometry (HR-ESI-MS), Fourier transform infrared spectroscopy (FTIR), Thermogravimetric Analysis (TGA), Differential Thermal Analysis (DTA) and Ultraviolet radiation (UV). All these techniques, especially NMR and HR-ESI-MS results, suggested the successful synthesis of the ILs. The electrical conductivity, viscosity, surface tension, density, and refractive index analyses of hydroxy-functionalized ILs were performed. The hydroxy-functionalized ILs were effectively employed in a one-pot synthesis of 2-amino-7-hydroxy-4H-chromene derivatives under ultrasound irradiation. These ILs demonstrated efficient catalytic performance, yielding 2-amino-7-hydroxy-4H-chromene derivatives in the 80 – 96 % range at 60°C. Upon completion of the reaction, the catalyst was easily recovered through simple filtration and reused for four additional cycles without significantly affecting product yields. Moreover, the impact of the supramolecular polymeric aggregation behavior of hydroxy-functionalized ILs on the catalytic activity was analyzed. The attained catalytic performance suggested that the synthesized catalyst is environmentally friendly, highly active, and suitable for synthesizing 2-amino-7-hydroxy-4H-chromene derivatives.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142100"},"PeriodicalIF":4.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705147","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":"ZnS/MnO2 nanocomposite electrodes: A dual approach for superior supercapacitor and safety open structure lithium-ion battery","authors":"Sreenivasa Kumar Godlaveeti ,&nbsp;Razan A. Alshgari ,&nbsp;Mohammed Mushab ,&nbsp;Li Mingqiang ,&nbsp;He Ying","doi":"10.1016/j.molstruc.2025.142114","DOIUrl":"10.1016/j.molstruc.2025.142114","url":null,"abstract":"<div><div>In this study, we present a simple hydrothermal method for the synthesis of ZnS/MnO₂ nanocomposites (NCs) for advanced hybrid supercapacitor (SC) and safe open-system lithium-ion battery (LIB) applications. The synthesized materials—ZnS, MnO₂, and ZnS/MnO₂ NCs—are comprehensively characterized using various techniques including X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), field emission transmission electron microscopy (FE-TEM), energy-dispersive X-ray analysis (EDAX), and X-ray photoelectron spectroscopy (XPS). The electrochemical behavior of these materials is evaluated through cyclic voltammetry (CV), galvanostatic charge-discharge (GCD) measurements, and electrochemical impedance spectroscopy (EIS). When tested in LIBs, the ZnS and ZnS/MnO₂ electrodes reveal promising performance, with the ZnS/MnO₂ composite showing an impressive specific capacitance (C_sp) of 254.3 F/g and exhibiting low charge transfer resistance. This results in a high energy density of 14.12 Wh/kg and a power density of 1998.4 W/kg. Furthermore, the composite achieves a peak discharge capacity of 181.41 mAh/g at a current density of 0.5 A/g, outperforming the pure ZnS electrode. These encouraging results highlight the potential of ZnS/MnO₂ NCs as a superior electrode material for SCs and safer, open-system LIBs, surpassing the performance of conventional LIBs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142114"},"PeriodicalIF":4.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685467","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":"Unlocking antidiabetic potential: Novel compounds from endophytic fungi isolated from Manihot esculenta Crantz tuberous roots","authors":"Keerthana Nagarajan ,&nbsp;Mahisha Devi Chelladurai ,&nbsp;Sivaranjini Mani ,&nbsp;Parasuraman Pavadai ,&nbsp;Panneerselvam Theivendren ,&nbsp;Ponnusamy Palanisamy ,&nbsp;Murugesan Sankaranarayanan ,&nbsp;Selvaraj Kunjiappan","doi":"10.1016/j.molstruc.2025.142083","DOIUrl":"10.1016/j.molstruc.2025.142083","url":null,"abstract":"<div><div><em>Penicillium oxalicum</em> is an endophytic fungus isolated from cassava tuberous root (<em>Manihot esculenta</em> Crantz), and their ethyl acetate extract tested for free radicals scavenging and α-amylase, β-glucosidase enzyme inhibitory assay. The profiling of molecules from endophytic fungal extract revealed thirteen volatile and four non-volatile bioactive molecules through GC–MS and LC-MS, respectively. Notably, four molecules 2-Phenylpyrido[3,4-d]-1,3-oxazin-4-one (CID: 555,390) -9.40 kcal × mol^-1, Guanosine (CID: 135,398,635) -7.60 kcal × mol^-1, Quercetin-3-O-sophoroside (CID: 5282,166) -7.60 kcal × mol^-1, and Esculin (CID: 5281,417) -7.20 kcal × mol^-1 were identified for a better binding affinity against PPARγ protein. Molecular dynamics simulation studies predicted the Guanosine-PPARγ complex, which showed highly stable and better intermolecular interactions during the molecular dynamics simulation periods (500 ns). Further, the endophytic fungal extract showed excellent DPPH* and ABTS* scavenging and ferric ion-reducing potentials. Additionally, endophytic fungal extract displayed potential α-amylase and β-glucosidase enzyme inhibitory activities compared to pioglitazone. These findings showed that the ethyl acetate fraction of <em>P. oxalicum</em> is an effective source of new antioxidants and possible diabetic inhibitory properties, which can be used to generate prospective antidiabetic drugs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142083"},"PeriodicalIF":4.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737948","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":"Zwitterionic manganese(II) MOF based on bisimidazole tetracarboxylic acid ligand exhibiting reversible photochromism, erasable inkless printing and amine-selective sensing","authors":"Xin Chen ,&nbsp;Meng-Qiang Deng ,&nbsp;Xiao-Shuai Ma ,&nbsp;Huan Zhang ,&nbsp;Peng Li ,&nbsp;Wei Gao ,&nbsp;Ji-Yang Li ,&nbsp;Xiu-Mei Zhang","doi":"10.1016/j.molstruc.2025.142118","DOIUrl":"10.1016/j.molstruc.2025.142118","url":null,"abstract":"<div><div>As chromic materials, viologen-based metal-organic frameworks (MOFs) with the electron-deficient bipyridinium have received enormous attentions. The imidazole nitrogen atoms possess the high basicity, which tends to be protonated, leading to the electron-deficient imidazolium that also may induce color changes. Along this line, by using the bisimidazole tetracarboxylic acid, a three-dimensional (3D) zwitterionic Mn-MOF was synthesized under solvothermal conditions, namely [Mn(H₄L)(H₂O)₂]·2H₂O (Mn-MOF<strong>-1</strong>) (H₆L = 4,4′,4″,4‴- (1,4-phenylenebis (1H-imidazole-2,4,5-triyl))tetrabenzoic acid). Mn-MOF<strong>-1</strong> shows reversible color changes with high contrast color from light yellow to green under visible light irradiation, which can be attributed to the generations of radicals through photoinduced intermolecular electron transfer (ET) between carboxylate and imidazolium, which can be confirmed by the electron paramagnetic resonance (EPR) and the density function theory (DFT) calculations. To advance the practical application, we have fabricated [Mn-MOF<strong>-1</strong>]-filter paper and [Mn-MOF-<strong>1</strong>]-PMMA films, which can be used for inkless and erasable printing. Besides, Mn-MOF<strong>-1</strong> can also show color changes for the small primary amines such as ethylamine (EA), <em>n</em>-propylamine (PA) and <em>n</em>-butylamine (BA). This size-selective chromic behaviors can be interpreted with host-guest electron transfer generating radicals in the specific confined space. This work provides a promising strategy to promote the development of stimulus-responsive multifunctional MOF-based materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142118"},"PeriodicalIF":4.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685469","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":"Investigations on molecular structures and excited state dynamics of 5-cholorouracil","authors":"Jinming Liu ,&nbsp;Xinli Song ,&nbsp;Jinyou Long ,&nbsp;Song Zhang","doi":"10.1016/j.molstruc.2025.142115","DOIUrl":"10.1016/j.molstruc.2025.142115","url":null,"abstract":"<div><div>The excited-state dynamics of photosensitizers dictate their phototoxicity and photostability in photodynamic therapy (PDT), thereby influencing their applicability. The heavy-atom and electron-withdrawing effects of chlorine in 5-chlorouracil (5-ClU) endow its photosensitive potential. However, the excited-state dynamics of 5-ClU remain poorly understood, which hinders its broader applications. To address this gap, accurate electronic structure and rate constant calculations at the XMS-CASPT2 level were performed to elucidate the deactivation mechanisms of 5-ClU in both singlet and triplet manifolds. Upon photoexcitation to the bright ¹ππ* state, rapid relaxation occurs either through internal conversion (IC) to the ¹nπ* state or via the ¹ππ*/S₀ conical intersection back to the ground state (S₀) within several picoseconds. The intersystem crossing processes from the ¹ππ* state to ³nπ* state, and from the ¹nπ* state to ³ππ* occur within tens of picoseconds, indicating that relaxation to the S₀ state predominates. The prolonged lifetime of ¹ππ* state in 5-ClU results from weakened nonadiabatic coupling with the S₀ state due to chlorine-induced π-electron cloud modifications and enhanced geometric relaxation. These findings suggest that 5-ClU possesses a certain degree of phototoxicity and photostability, making it a promising candidate for PDT and a valuable tool for structural biology research.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142115"},"PeriodicalIF":4.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686096","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, biological evaluation and in silico studies of clopidogrel based new 1,2,4-triazole-3-thione derivatives as DNA methyltransferase inhibitors on prostate cancer cells","authors":"Fatih Tok ,&nbsp;Sami Erdem ,&nbsp;Burçin İrem Abas ,&nbsp;Begüm Nurpelin Sağlık Özkan ,&nbsp;Sevgi Karakuş ,&nbsp;Yusuf Özkay ,&nbsp;Zafer Asım Kaplancıklı ,&nbsp;Özge Çevik","doi":"10.1016/j.molstruc.2025.142081","DOIUrl":"10.1016/j.molstruc.2025.142081","url":null,"abstract":"<div><div>New, selective and effective anticancer agents are urgently needed in drug research and development studies. For this purpose, some new 2,4-dihydro-3<em>H</em>-1,2,4-triazole-3-thione derivatives based on clopidogrel were synthesized and characterized using spectral techniques, including IR, ¹H NMR, ¹³C NMR and MS. The anticancer activities of the synthesized compounds were evaluated <em>in vitro</em> against human prostate cancer cells (PC3) and human umbilical vein endothelial cells (HUVEC). Among these compounds, the ethyl chain-bearing compound <strong>3</strong> and the 4-methoxyphenyl-bearing compound <strong>8</strong> exhibited the most selective anticancer activities against PC3 with IC₅₀ values of 6.81±2.14 µM and 4.68±1.76 µM, respectively. Apoptotic cells were investigated with AO/EB staining. Total DNMT enzyme activity and protein expression levels (DNMT1, DNMT3a, and DNMT3b) were also analyzed in compound <strong>3</strong> and compound <strong>8</strong> treated cells. Compounds <strong>3</strong> and <strong>8</strong> showed DNA methyltransferase inhibitory activity of 63.02±1.40% and 54.08±6.35%, respectively. Molecular docking studies were performed to elucidate the interaction of compounds <strong>3</strong> and <strong>8</strong> with the DNMT1 enzyme. As a result, <strong>3</strong> and <strong>8</strong> were reported to be candidates compounds for the development of DNA methyltransferase inhibitors with potent anticancer activity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142081"},"PeriodicalIF":4.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686097","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":"Structural characterization of photoluminescent, light-driven fluorescence and phosphorescence decay properties of new azobenzene dyes containing alkoxy side chain and their DFT studies","authors":"Venkatraman Hegde ,&nbsp;Raveendra Bhat ,&nbsp;Vandna Sharma ,&nbsp;Vinayak Adimule ,&nbsp;Rangappa Keri ,&nbsp;Pankaj Kumar ,&nbsp;Sunitha D V ,&nbsp;Gangadhar V. Muddapur ,&nbsp;Santosh Nandi","doi":"10.1016/j.molstruc.2025.142092","DOIUrl":"10.1016/j.molstruc.2025.142092","url":null,"abstract":"<div><div>In the present research work, a new series of azobenzene dyes (<strong>3a-3c, 4a-4c</strong>) with terminal alkoxy side chains (butyl, pentyl, hexyl, octyl) have been synthesized and are characterized by ^1HNMR (proton nuclear magnetic resonance), ^13CNMR (carbon nuclear magnetic resonance), ¹⁹F-NMR (Fluorine 19 nuclear magnetic resonance), and LCMS (liquid crystal mass spectroscopy) spectroscopies. Optical studies of azobenzene dyes <strong>3a</strong>-<strong>3c, 4a</strong>-<strong>4c</strong> revealed shift in the absorption maxima towards visible region of the spectrum and optical band gap (E_g) of <strong>3a</strong>-<strong>3c, 4a</strong>-<strong>4c</strong> varies between 2.08 eV to 2.56 eV. Polarizing optical microscope (POM) studies revealed that the synthesized azobenzene dyes <strong>3a</strong>-<strong>3c, 4a</strong>-<strong>4c</strong> does not possesses birefringence/liquid crystalline mesophases. The steady state photoluminescence (SSPL) studies of azobenzene dyes <strong>3a-3c, 4a-4b</strong> unveiled sharp/broad emission peaks located at ∼ 420 nm (violet) and E_g increases with an increase in the excitation wavelengths. Room temperature photoluminescence (RTPL) studies of azobenzene dyes <strong>3a-3c, 4a-4b</strong> displayed blue and red emission peaks at various excitation wavelengths. The fluorescence decay (FLD) studies of azobenzene dyes <strong>3a-3c</strong> when excited at 320 nm and 375 nm unveiled slow decay characteristics and average lifetime varies between 0.037 ns to 0.124 ns. However, azobenzene dyes <strong>4a-4b</strong> showed a comparatively faster decay profile with an average lifetime in dwell between 0.0398 ns to 0.0670 ns. Quantum yield (QY) of azobenzene dyes <strong>3a</strong>-<strong>3c, 4a</strong>-<strong>4c</strong> increases monotonically with increase in the excitation wavelengths. The phosphorescence decay (PD) profile of azobenzene dyes <strong>3a-3c, 4a-4b</strong> showed comparatively fast decay with average lifetime varies between 114.3 ns to 118 ns. For further investigations density functional theory (DFT) studies were employed to explain the nature of ground state photophysical properties, extensive HOMO-LUMO orbital interactions, chemical reactivity, photochemistry, photoluminescence, and electrostatic potentials of azobenzene dyes <strong>3a</strong>-<strong>3c, 4a</strong>-<strong>4c</strong> respectively. The synthesized new azobenzene dyes can be used as potential candidates for fluorescent devices, advanced photonics, and as luminescent materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142092"},"PeriodicalIF":4.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714587","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":"Keggin-type polyoxometalate based coordination polymers of 3,5-bis(1′,2′,4′-triazol-1′-yl)pyridine: Synthesis, structures and electrochemical properties","authors":"Xinfang Wang ,&nbsp;Tingting Cao ,&nbsp;Tinghui Xie ,&nbsp;Zuogang Huang ,&nbsp;Huaguang Yu","doi":"10.1016/j.molstruc.2025.142055","DOIUrl":"10.1016/j.molstruc.2025.142055","url":null,"abstract":"<div><div>Four Keggin-type polyoxometalate-templated coordination polymers (POMCPs), [M<span><math><msup><mrow></mrow><mrow><mtext>II</mtext></mrow></msup></math></span>₂(btap)₄(HPMo<span><math><msup><mrow></mrow><mrow><mtext>V</mtext></mrow></msup></math></span>₂Mo<span><math><msup><mrow></mrow><mrow><mtext>VI</mtext></mrow></msup></math></span>₁₀O₄₀)(H₂O)₄] (M = Ni, Co and Cd, Ni/Co/Cd-POMCP) and [Zn<span><math><msup><mrow></mrow><mrow><mtext>II</mtext></mrow></msup></math></span>(btap)₂(HPW<span><math><msup><mrow></mrow><mrow><mtext>VI</mtext></mrow></msup></math></span>₁₂O₄₀)(H₂O)₂]⋅5H₂O (Zn-POMCP) (btap = 3,5-bis(1′,2′,4′-triazol-1′-yl)pyridine), were synthesized under the hydrothermal condition. Crystal structure analysis of Ni-POMCP and Zn-POMCP revealed that polyoxoanions fitted snugly into the cavities of the frameworks with hydrogen bond and electrostatic interactions. Ni-POMCP displayed a two-fold interpenetrating 4-connected 3D framework with a point symbol of (12⁶)(12)2 topology. By optimizing the pyrolysis temperature, the overpotentials of the hydrogen evolution reaction for the thermal derivatives of Ni/Co/Cd-POMCP in 0.5 M H₂SO₄ solution were significantly reduced. Among them, the overpotentials of Ni-POMCP-700, Co-POMCP-700 and Cd-POMCP -800 at a current density of 10 mA cm⁻² reached 69, 64 and 96 mV dec⁻¹, respectively, and good stability was maintained during the long-term electrocatalytic process, further confirming their potential for practical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142055"},"PeriodicalIF":4.0,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685046","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":"Carboxyl-functionalized bis(carbamoylcarboxylic) acid ligands as a novel alternative for hazardous metal ions removal by coagulation-flocculation","authors":"Jorge Guzmán-Rasillo ,&nbsp;Adrián Ochoa-Terán ,&nbsp;Eduardo A. López-Maldonado ,&nbsp;Sergio Pérez-Sicairos ,&nbsp;Balter Trujillo-Navarrete ,&nbsp;Luis Miguel López-Martínez ,&nbsp;José García-Elías ,&nbsp;Paul A. Sandoval-Hernandez ,&nbsp;Marisela Martínez Quiroz","doi":"10.1016/j.molstruc.2025.142107","DOIUrl":"10.1016/j.molstruc.2025.142107","url":null,"abstract":"<div><div>In this work, a new series of carboxyl-functionalized bis(carbamoylcarboxylic) acid ligands (<em>bCCAs</em>) was synthesized to evaluate their performance as coagulant-flocculant agents. The interaction of these ligands with metal ions was evaluated in solution by UV-Vis spectroscopy in organic media finding 1:2 and 1:1 (metal:ligand) complexes. Zeta potential (pZ) analysis demonstrate the negative charge of these ligands at low pH, as well as the charge neutrality adding metal ions reaching the isoelectric point (IEP) due to the complexation in aqueous media. The <em>Log K_a</em> values (2.517 to 3.887) indicate a strong metal-ligand interaction in water. These new <em>bCCAs</em> demonstrate outstanding performance in the simultaneous removal of metal ions such as Ca²⁺, Cd²⁺, Cu²⁺, Ni²⁺, Pb²⁺ and Zn²⁺, acting as both coagulant and flocculants in a coagulation-flocculation process, and showing excellent removal capacities (308 to 533 mg Mⁿ⁺/g of L or 1.94 to 3.68 mol Mⁿ⁺/mol of L), clarification kinetics (48.6 to 136.8 T%/h) and sedimentation ratios (96 to 156 mm/h). Comparing with the <em>bCCAs</em> type ligands previously studied, these carboxyl-functionalized analogues perform the fastest coagulation-flocculation process. These results indicate a high potential for effectively removing metal ions from industrial wastewater.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142107"},"PeriodicalIF":4.0,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685594","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, synthesis, structural characterization, and biological evaluation of dimeric mercury(II) complexes of phosphorus ylides with terminal azide ligands","authors":"Sepideh Samiee ,&nbsp;Habib Rashedi ,&nbsp;Valiollah Nobakht ,&nbsp;Hossein Motamedi ,&nbsp;Robert W. Gable","doi":"10.1016/j.molstruc.2025.142104","DOIUrl":"10.1016/j.molstruc.2025.142104","url":null,"abstract":"<div><div>The present study investigates the reactivity of α-keto stabilized phosphorus ylide Ph₃P=C(H)C(O)Ph(<em>p</em>-NO₂) (<strong>Y</strong>) with mercury(II) halides in the presence of sodium azide. The resulting dimeric mercury(II) halide complexes were characterized by elemental analysis, IR and NMR (³¹P, ¹H, ¹³C) spectroscopic methods. The structures of the complexes 0.878[(Y)Hg(N₃)(<em>µ</em>-Cl)]₂.0.122[(Y)Hg(Cl)(<em>µ</em>-Cl)]₂ (<strong>1</strong>), [Hg(<em>µ</em>-I)(I)(Y)]₂ (<strong>3</strong>) and [Hg(<em>µ</em>-Cl)(Cl)(Y)]₂ (<strong>4</strong>) were determined by single crystal X-ray analysis. The results show that the ligand <strong>Y</strong> reacts with HgCl₂ and NaN₃ in methanol to form complex <strong>1</strong>, in which the azide acts as the terminal monodentate ligand. The use of HgX₂ (<em>X</em> = Br (<strong>2</strong>) and I (<strong>3</strong>)) instead of HgCl₂ under similar conditions resulted in the formation of bromide and iodide mercury(II) complexes that did not incorporate azide anions, as well as the crystal structure of <strong>3</strong> revealed that this complex had been previously characterized. Furthermore, the antibacterial and antifungal activities of ligand <strong>Y</strong>, complexes <strong>1</strong> and <strong>4</strong> were evaluated using macro broth dilution method against Gram-positive and Gram-negative bacteria and two fungi. In this regard, the effect of azide co-ligand on the biological properties of theses complexes was also analyzed. Complex <strong>1</strong> exhibited the strongest antibacterial activity, especially against Gram-negative bacteria, displaying bactericidal effects. In comparison, complex <strong>4</strong> required higher concentrations to inhibit Gram-negative bacteria than the complex <strong>1</strong>. The ligand demonstrated no bactericidal activity and had a much higher MIC compared to the complexes. Both complexes inhibited fungal growth, while the ligand displayed no antifungal activity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142104"},"PeriodicalIF":4.0,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686099","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}