Journal of the Iranian Chemical Society最新文献

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Change in electron density of α-MgCl2 crystal surface by electron donor over heterogeneous Ziegler–Natta catalyst 异相Ziegler-Natta催化剂上电子给体对α-MgCl2晶体表面电子密度的影响
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-07 DOI: 10.1007/s13738-026-03544-5
Ki-Chol O, Phyong-Gwang Ryu, Myong-Jun Rim, Ju-Gyong Kim, Hyok-Chol Ri, Myong-Hui Kim, Thae-Won Maeng
{"title":"Change in electron density of α-MgCl2 crystal surface by electron donor over heterogeneous Ziegler–Natta catalyst","authors":"Ki-Chol O,&nbsp;Phyong-Gwang Ryu,&nbsp;Myong-Jun Rim,&nbsp;Ju-Gyong Kim,&nbsp;Hyok-Chol Ri,&nbsp;Myong-Hui Kim,&nbsp;Thae-Won Maeng","doi":"10.1007/s13738-026-03544-5","DOIUrl":"10.1007/s13738-026-03544-5","url":null,"abstract":"<div><p>We have calculated the HOMO energy level of electron donors used in heterogeneous Ziegler–Natta catalysts using density functional theory (DFT). Dibutyl phthalate(DBP) has the highest HOMO energy level among phthalates, while 1,3-dimethoxy-2-isopropyl-2-methylpropane (iPMDE) has the highest HOMO energy level among 1,3-diethers. And dibutyl 2,2-diethylmalonate(DBDEM) has the highest HOMO energy level among malonates. We also have calculated for Fukui functions of DBP, iPMDE, and DBDEM molecules revealed that carbonyl oxygen atoms and ether oxygen atoms have high Hirshfeld charge and <i>f </i><sup><i>−</i></sup> value. By simulating the adsorption of DBP, iPMDE, and DBDEM electron donors on the (110) and (104) surfaces of the α-MgCl<sub>2</sub> crystal and calculating the electron density before and after adsorption, the electron density of the Mg atom that the oxygen atom of electron donors was adsorbed was increased for the (110) surface but decreased for the (104) surface. And the atomic configuration of (110) surface did not change, but the atomic configuration of (104) surface showed a significant difference before and after electron donor adsorption. After the electron donor adsorbed on the (104) surface, the electron density of surface Cl atoms increased more significantly than that of (110) surface, indicating that the electron donor created an electronic environment favourable for the adsorption of TiCl<sub>4</sub> on the (104) surface of α-MgCl<sub>2</sub>.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148751426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Review on some materials potentially involved in oxygen production 一些可能参与氧气生产的材料的综述
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-06 DOI: 10.1007/s13738-026-03577-w
Mélissa Cherbi, Youcef Boucheffa
{"title":"Review on some materials potentially involved in oxygen production","authors":"Mélissa Cherbi,&nbsp;Youcef Boucheffa","doi":"10.1007/s13738-026-03577-w","DOIUrl":"10.1007/s13738-026-03577-w","url":null,"abstract":"<div><p>Oxygen (O<sub>2</sub>) is the most widely used chemical compound worldwide. In recent years, its production has steadily grown. The development of new materials, measurement techniques, and process engineering has broadened opportunities for O<sub>2</sub> production. The recent COVID-19 pandemic has renewed interest in all materials involved in N<sub>2</sub>/O<sub>2</sub> separation, as well as those used for energy generation. This review aims to summarize research findings on four major material families heavily involved in air separation for O<sub>2</sub> production at both ambient temperature (zeolites, metal−organic frameworks (MOFs)) and high temperature (perovskites and metal oxides). We highlight the key properties of these materials as studied in the literature, including testing methods such as the determination of N<sub>2</sub> and O<sub>2</sub> adsorption amounts, permeability, selectivity, and adsorption heat. Whether used alone or as membrane components, the materials are summarized in a table to help identify optimal operating conditions. The goal is to provide researchers with a clear overview of these materials and their respective performances in O<sub>2</sub> production.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Isolation and characterization of nanocellulose crystals via periodate-chlorite oxidation from soybean straw 大豆秸秆中高钠酸盐-绿泥石氧化法制备纳米纤维素晶体
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-06 DOI: 10.1007/s13738-026-03582-z
Lin Jia, Qiang He
{"title":"Isolation and characterization of nanocellulose crystals via periodate-chlorite oxidation from soybean straw","authors":"Lin Jia,&nbsp;Qiang He","doi":"10.1007/s13738-026-03582-z","DOIUrl":"10.1007/s13738-026-03582-z","url":null,"abstract":"<div><p>Soybean straw (SS), an abundant agricultural residue, represents an underutilized resource for sustainable nanocellulose production. This study aims to isolate high-functionality dicarboxylic cellulose nanocrystals (SS-DCNC) from SS via sequential periodate-chlorite oxidation, addressing the need for eco-friendly valorization of lignocellulosic waste. SS underwent alkalization (5% NaOH, 80 °C) and bleaching (3% H<sub>2</sub>O<sub>2</sub>/5% NaOH, 80 °C) to purify cellulose (SS-C). SS-C was then sequentially oxidized with NaIO₄ and NaClO<sub>2</sub> to synthesize SS-DCNC. The physicochemical properties were characterized using XRD, FTIR, TEM, zeta potential, conductometric titration, and TGA. SS-DCNC exhibited a rod-like morphology (length: 276.64 ± 137.25 nm; width: 14.75 ± 8.39 nm) and ultrahigh specific surface area (302 m²/g). Oxidation introduced abundant carboxyl groups (2.1 mmol/g), conferring exceptional colloidal stability (zeta potential: −38 mV). XRD confirmed reduced crystallinity (62.2% vs. SS-C’s 74%) due to selective C2–C3 bond cleavage. FTIR verified carboxyl formation (C = O peak at 1720 cm⁻¹), while TGA revealed moderate thermal stability degradation (T<sub>max</sub> decreased from 340 °C to 310 °C). The periodate-chlorite oxidation successfully converted soybean straw into carboxylated nanocellulose with high functionality and colloidal stability. The tunable and sustainable nature of SS-DCNC suggests its potential for use in nanocomposites, adsorption, and biomedicine, offering a promising green alternative to conventional nanocellulose for future application-oriented research.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A new organic–inorganic tellurovanadate hybrid: biological activity, electrical conductivity, magnetism, and computational evaluation toward TNBC targets 一种新的有机-无机碲钒酸盐杂化物:生物活性、电导率、磁性和对TNBC靶点的计算评价
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-06 DOI: 10.1007/s13738-026-03586-9
Jawher Makhlouf, Asmaa M. Fahim, Hitler Louis, Ottah D. Chukwuemeka, Jouffret Laurent, Werner Kaminsky
{"title":"A new organic–inorganic tellurovanadate hybrid: biological activity, electrical conductivity, magnetism, and computational evaluation toward TNBC targets","authors":"Jawher Makhlouf,&nbsp;Asmaa M. Fahim,&nbsp;Hitler Louis,&nbsp;Ottah D. Chukwuemeka,&nbsp;Jouffret Laurent,&nbsp;Werner Kaminsky","doi":"10.1007/s13738-026-03586-9","DOIUrl":"10.1007/s13738-026-03586-9","url":null,"abstract":"<div><p>A novel organic–inorganic hybrid material, [TeV₉O₂₈]·(C₅H₇N₂)₄·C₂H₆O, was synthesized and structurally characterized. Single-crystal X-ray diffraction reveals that the structure comprises discrete [TeV₉O₂₈]<sup>4−</sup> polyoxometalate clusters, 2-aminopyridinium counter-cations, and lattice ethanol molecules connected through an extensive 3D network of N–H…O and O–H…O hydrogen bonds. Thermogravimetric analysis demonstrates a step-wise decomposition profile, confirming lattice solvent loss below 160 °C followed by organic volatilization and framework collapse. Temperature-dependent electrical measurements reveal semiconductor-like behavior with a clear conduction activation energy governed by hydrogen-bonded charge-transport channels. Magnetic susceptibility measurements indicate weak antiferromagnetic exchange interactions mediated across the oxo-bridged vanadium centers within the crystal packing. Density functional theory (DFT) calculations substantiate the experimental frontier orbital energy gaps and electrostatic potential distributions. Furthermore, preliminary molecular docking evaluations suggest favorable theoretical binding interactions between the hybrid components and active sites of triple-negative breast cancer (TNBC) target proteins 5HA9 and 7L1X. Overall, this study highlights how supramolecular hydrogen-bonding and structural dimensionality directly dictate the physical and functional properties of tellurovanadate hybrid systems.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of post-annealing on the structural, optical, thermoelectric, photocatalytic, and gas-sensing performances of ZnO thin films deposited by spray pyrolysis 退火对喷雾热解法制备ZnO薄膜结构、光学、热电、光催化和气敏性能的影响
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-05 DOI: 10.1007/s13738-026-03564-1
Abdelkader Djelloul, Sabrina Roguai
{"title":"Effect of post-annealing on the structural, optical, thermoelectric, photocatalytic, and gas-sensing performances of ZnO thin films deposited by spray pyrolysis","authors":"Abdelkader Djelloul,&nbsp;Sabrina Roguai","doi":"10.1007/s13738-026-03564-1","DOIUrl":"10.1007/s13738-026-03564-1","url":null,"abstract":"<div><p>Zinc oxide (ZnO) thin films were synthesized on glass substrates using spray pyrolysis at 450 °C and examined in both as-deposited and post-annealed states, with annealing carried out at 400 °C in air. Comprehensive characterization was performed to investigate the impact of annealing on crystallinity, morphology, optical transparency, electrical transport, photocatalytic activity, and gas-sensing behavior. X-ray diffraction (XRD) confirmed the hexagonal wurtzite structure for all films, with annealed ZnO exhibiting sharper diffraction peaks, indicating improved crystallinity through enhanced structural ordering and defect relaxation rather than significant crystallite growth. SEM revealed a morphological transition from irregular nanograins to a more compact microstructure, while EDAX confirmed improved stoichiometric balance after annealing. Optical analysis showed transmittance above 80% in the visible region and a slight decrease in the optical band gap from 3.24 to 3.23 eV, attributed to reduced defect density and enhanced structural ordering. Although the band-gap variation is small, it is consistent with the observed red-shift of the absorption edge and indicates subtle modifications in the electronic structure following annealing. Thermoelectric measurements based on the Seebeck coefficient revealed a decrease in carrier concentration after annealing, consistent with classical semiconductor transport models. The carrier concentration values were estimated using a non-degenerate semiconductor approximation. Photoconductivity studies (UV photoresponse and I–V characteristics) demonstrated enhanced charge generation and mobility in annealed films. A unified defect-mediated mechanism is proposed, in which annealing reduces carrier trapping and recombination centers, thereby improving charge transport, photoconductivity, and photocatalytic performance. Gas-sensing evaluation revealed that the as-deposited ZnO film exhibited higher sensitivity toward NO₂ due to its higher density of adsorption-active defects, whereas the annealed film demonstrated improved linearity, stability, selectivity, and humidity tolerance. Humidity-resistance measurements (50% RH) indicated good operational stability, while selectivity tests showed that both films responded strongly to NO₂ with negligible interference from H₂, CO, CH₄, and NH₃. Photocatalytic degradation of methylene blue (MB) showed superior performance for annealed ZnO (91.12%) compared with the as-deposited film (55.31%). The degradation kinetics followed a pseudo-first-order model, with the annealed sample exhibiting a significantly higher reaction rate constant, confirming the beneficial effect of annealing on photocatalytic efficiency. Scavenger tests identified •OH radicals as the dominant oxidative species responsible for dye degradation.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Silicon-based hybrid composite for enhanced electrochemical detection of quercetin and targeted inhibition of non-small cell lung cancer cell proliferation 硅基杂化复合材料增强槲皮素电化学检测及靶向抑制非小细胞肺癌细胞增殖
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-03 DOI: 10.1007/s13738-026-03572-1
Jie Sun, Min Xue, Jie Zhang
{"title":"Silicon-based hybrid composite for enhanced electrochemical detection of quercetin and targeted inhibition of non-small cell lung cancer cell proliferation","authors":"Jie Sun,&nbsp;Min Xue,&nbsp;Jie Zhang","doi":"10.1007/s13738-026-03572-1","DOIUrl":"10.1007/s13738-026-03572-1","url":null,"abstract":"<div><p>Non-small cell lung cancer (NSCLC) remains a major therapeutic challenge due to drug resistance, limited treatment efficacy, and severe side effects. Although the natural flavonoid quercetin (Que) exhibits promising anticancer activity, its clinical application is restricted by poor aqueous solubility and low bioavailability. In this study, an electrochemically responsive hybrid composite, POSS-PAA-2@1@Que, was developed by integrating poly(acrylic acid) (PAA) with polyhedral oligomeric silsesquioxane (POSS), a natural product-derived functional molecule (compound 2, 2), and a π-conjugated electroactive molecule (compound 1, 1) for enhanced quercetin loading and controlled delivery. Structural characterization by FTIR confirmed the successful incorporation of different functional components, while SEM revealed a layered porous morphology beneficial for ion transport and molecular diffusion. Electrochemical investigations using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and differential pulse voltammetry (DPV) demonstrated that POSS-PAA-2@1@Que possessed enhanced electron-transfer capability, high sensitivity, and a concentration-dependent response toward Que detection, with a detection limit of 1 µM and excellent reproducibility. Furthermore, in vitro studies showed that the composite exhibited stronger inhibitory effects on the proliferation of NSCLC cells compared with free Que, indicating improved anticancer efficacy through enhanced drug delivery. These findings suggest that POSS-PAA-2@1@Que represents a multifunctional platform integrating electrochemical sensing capability with controlled quercetin delivery for potential applications in NSCLC therapy.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Multifaceted evaluation of novel Co(II), Ni(II), and Cu(II) metal complexes: a promising approach for DNA interaction, antimicrobial, antioxidant, anticancer, and ADME studies 新型Co(II), Ni(II)和Cu(II)金属配合物的多方面评价:DNA相互作用,抗菌,抗氧化,抗癌和ADME研究的有前途的方法
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-03 DOI: 10.1007/s13738-026-03543-6
K. Jagadesh Babu, D. Ayodhya, D. Shiva Shankar, G. Ramesh, N. Jyothi, D. Sreenu,  Shivaraj
{"title":"Multifaceted evaluation of novel Co(II), Ni(II), and Cu(II) metal complexes: a promising approach for DNA interaction, antimicrobial, antioxidant, anticancer, and ADME studies","authors":"K. Jagadesh Babu,&nbsp;D. Ayodhya,&nbsp;D. Shiva Shankar,&nbsp;G. Ramesh,&nbsp;N. Jyothi,&nbsp;D. Sreenu,&nbsp; Shivaraj","doi":"10.1007/s13738-026-03543-6","DOIUrl":"10.1007/s13738-026-03543-6","url":null,"abstract":"<div><p>An anisidine-based ligand (2-((E)-(5-cyclohexyl-2-methoxyphenylimino)methyl)-4-bromo-6-methoxyphenol) and its cobalt (II), nickel (II), and copper (II) complexes were synthesized and thoroughly characterized using spectroscopic techniques such as NMR, mass spectrometry, IR, UV–visible, magnetic moments, ESR, and TGA. The structural analysis revealed that the [Ni(L)₂] and [Cu(L)₂] complexes exhibit square planar geometries, while the cobalt complex [Co(L)₂(H₂O)₂] adopts an octahedral geometry. DNA binding studies suggested an intercalative interaction mode for all complexes, with binding constants (K<sub>a</sub>) following the order Cu(II) &gt; Co(II) &gt; Ni(II), as determined by UV absorption, emission, and viscosity experiments. In DNA cleavage assays, the complexes demonstrated higher efficiency in cleaving double-stranded pBR322 DNA through oxidative and photolytic methods compared to their parent Schiff base. Cytotoxicity assays against A549 and MCF7 cell lines showed enhanced activity for the complexes relative to the free ligand. Additionally, In-vitro antimicrobial and antioxidant studies confirmed the superior efficacy of the complexes over the ligand. The biological efficacy of the ligand and its complexes was further validated through computational methods, including ADME analysis using the SWISS ADME tool. The in silico studies indicated that both the ligands and complexes exhibit drug-like properties and promising bioavailability, highlighting their potential as oral drugs.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750584","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantum chemical insights into end group-functionalized donor-π-acceptor non-fullerene materials for organic optoelectronics 有机光电子学中端基功能化给体-π-受体非富勒烯材料的量子化学研究
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-01 DOI: 10.1007/s13738-026-03568-x
Nimra Sultan, Muhammad Ramzan Saeed Ashraf Janjua
{"title":"Quantum chemical insights into end group-functionalized donor-π-acceptor non-fullerene materials for organic optoelectronics","authors":"Nimra Sultan,&nbsp;Muhammad Ramzan Saeed Ashraf Janjua","doi":"10.1007/s13738-026-03568-x","DOIUrl":"10.1007/s13738-026-03568-x","url":null,"abstract":"<div><p>The conformational looseness and recombination losses common to linear donor- π -acceptor (D- π -A) organic photovoltaics can be elegantly addressed by macrocyclic design methodologies. Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) were used to extensively examine the effects of peripheral end-group engineering on a rigid arylborane-arylamine macrocyclic framework (MC1-R). Six novel metal-free derivatives (MC1-A1 to MC1-A6) were systematically produced by replacing the conventional terminal indanone-malononitrile (INCN) acceptor units with six distinct considerably electron-withdrawing end groups. Computational benchmarking at the MPW1PW91/6-31G(d, p) level in an implicit dichloromethane solvent environment successfully reproduced the experimental photophysical performance, leading to a minimal divergence of around 2 nm in the expected absorption maxima (λmax). Peripheral modification disrupted the intrinsic symmetry of the parent macrocyclic framework, resulting in local redistribution of the frontier molecular orbitals (FMOs). In particular, the lowest unoccupied molecular orbital (LUMO) began to become increasingly dispersed among the peripheral acceptor units, whereas the highest occupied molecular orbital (HOMO) remained primarily contained within the central macrocyclic donor core. The fundamental electronic bandgap (Eg) reduces from 3.95 eV (MC1-R) to 2.29 eV (MC1-A1) by this spatial segregation. Consequently, there is a notable bathochromic shift of the absorption maximum (̛ƛmax) into the visible spectrum (535.96 nm to 643.56 nm). Furthermore, the proposed compounds successfully suppress geminate recombination with significantly higher ground-state total molecular dipole moments (µtot) up to 23.63 D and much lower exciton binding energies (Eb down to 0.34 eV). Importantly, the series retains outstanding energy level matching and best-in-class theoretical open-circuit voltages (Voc up to 2.077 V). MC1-A1 is the most notable non-fullerene acceptor among the evaluated candidates. Ultimately, this work develops robust structure-property criteria and emphasizes predictive quantum modeling as a crucial gatekeeper for rapid materials screening in high-performance organic solar cells.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148628698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Adsorptive removal of Pb(II) using raw almond shell and its derived biochar and activated carbon: preparation, characterization, and adsorption modeling 生杏仁壳及其衍生生物炭和活性炭吸附去除铅(II):制备、表征和吸附模型
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-01 DOI: 10.1007/s13738-026-03571-2
Mutlu Canpolat, Yalçın Altunkaynak, Hatice Demir Becerekli, Erdal Ertaş
{"title":"Adsorptive removal of Pb(II) using raw almond shell and its derived biochar and activated carbon: preparation, characterization, and adsorption modeling","authors":"Mutlu Canpolat,&nbsp;Yalçın Altunkaynak,&nbsp;Hatice Demir Becerekli,&nbsp;Erdal Ertaş","doi":"10.1007/s13738-026-03571-2","DOIUrl":"10.1007/s13738-026-03571-2","url":null,"abstract":"<div><p>Almond shell was converted into three carbon based materials raw shell (RAS), pyrolyzed biochar (BAS), and activated carbon (ACAS) and comparatively examined for Pb<sup>2+</sup> removal from aqueous systems. Batch experiments identified optimal conditions at pH 5.51 and 120 min contact time with an initial metal concentration of 300 mg/ L. At 298 K, equilibrium capacities reached 65.35 mg/ g (RAS), 156.25 mg/ g (BAS), and 416.66 mg/ g (ACAS), revealing a pronounced enhancement after thermal conversion and especially after chemical activation. The superior performance of ACAS is associated with its highly developed porous framework and enriched surface chemistry, which intensify metal–surface interactions. Adsorption behavior followed the pseudo-second-order kinetic model, indicating that Pb2+ uptake is governed primarily by surface-controlled chemical processes. Thermodynamic evaluation showed a spontaneous and endothermic character, supporting favorable interaction energetics. The findings confirm that activation of almond shell substantially upgrades its adsorption efficiency, highlighting ACAS as a viable material for sustainable Pb2+ remediation.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 8","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148628696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Green and smart corrosion-inhibitor coating based on chitosan/graphene oxide nano sheet/rosemary extract/Zn nanocomposite for copper protection 基于壳聚糖/氧化石墨烯纳米片/迷迭香提取物/锌纳米复合材料的铜保护绿色智能缓蚀剂涂层
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-07-31 DOI: 10.1007/s13738-026-03561-4
Shokoufeh Rezvani Niya, Ali Benvidi, Hamid R. Zare, Marzieh Dehghan Tezerjani
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