Journal of the Iranian Chemical Society最新文献

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Cyclodextrin complexation of chlorzoxazone and its toxic impurity: insights from experiment and simulation 氯唑恶酮的环糊精络合及其毒性杂质:实验和模拟的见解
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-29 DOI: 10.1007/s13738-026-03422-0
Aya W. Bani Melhem, Musa I. El-Barghouthi, Ali I. Ismail, Khaled Bodoor
{"title":"Cyclodextrin complexation of chlorzoxazone and its toxic impurity: insights from experiment and simulation","authors":"Aya W. Bani Melhem,&nbsp;Musa I. El-Barghouthi,&nbsp;Ali I. Ismail,&nbsp;Khaled Bodoor","doi":"10.1007/s13738-026-03422-0","DOIUrl":"10.1007/s13738-026-03422-0","url":null,"abstract":"<div><p>Chlorzoxazone (CLZ) is a centrally acting muscle relaxant used to relieve muscle spasms and associated pain, but it carries a risk of liver toxicity. Encapsulation of drug molecules within suitable hosts can modify their physical properties and potentially reduce side effects. This study investigates the complexation of CLZ by natural cyclodextrins (CDs) using experimental methods (phase solubility diagrams and <sup>1</sup>H NMR spectroscopy) and molecular dynamics (MD) simulations. Phase solubility diagrams indicated A<sub>L</sub>-type for α- and βCDs and A<sub>N</sub>-type for γCD, with binding constants in the order: βCD &gt; γCD &gt; αCD. Analysis of the <sup>1</sup>H NMR spectra for free and bound CLZ revealed partial inclusion within αCD and full inclusion within the larger CDs. <sup>1</sup>H NMR analysis was extended to assess complexation with 2-amino-4-chlorophenol (ACP), a regulated toxic precursor in CLZ synthesis (USP limit: ≤ 0.5% in the final product). The results demonstrated stable complexes with αCD and, to a lesser extent, with βCD, but not with γCD. MD simulations revealed that αCD and βCD form stable 1:1 complexes with both CLZ and ACP, while γCD forms 1:1 and 2:1 complexes with CLZ only. Furthermore, the binding free energies of the complexes were estimated with the MM-PBSA method, which showed similar affinities of αCD for ACP and CLZ, whereas βCD exhibited a higher affinity for CLZ (ΔΔ<i>G</i> ~ 8.4 kJ·mol<sup>− 1</sup>).</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797006","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
Amine-functionalized Fe₃O₄/lignin composites for competitive removal of heavy metal ions 氨基功能化Fe₃O₄/木质素复合材料竞争性去除重金属离子
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-29 DOI: 10.1007/s13738-026-03430-0
Thi Thao Minh, Dinh Nhi Bui
{"title":"Amine-functionalized Fe₃O₄/lignin composites for competitive removal of heavy metal ions","authors":"Thi Thao Minh,&nbsp;Dinh Nhi Bui","doi":"10.1007/s13738-026-03430-0","DOIUrl":"10.1007/s13738-026-03430-0","url":null,"abstract":"<div><p>Lignin-derived magnetic spheres were synthesized via an in-situ solvothermal route to obtain Fe₃O₄/lignin (LS–Fe₃O₄) composites, followed by amine functionalization using two widely reported strategies: (i) polyethyleneimine (PEI) coating/crosslinking and (ii) chitosan (CS) coating/crosslinking. Structural and surface characterizations confirmed successful magnetization and formation of amine-rich shells. Elemental analysis showed increased nitrogen contents after functionalization (<i>N</i> = 6.1 wt% for LS–Fe₃O₄–PEI and 4.8 wt% for LS–Fe₃O₄–CS), accompanied by a pronounced surface charge shift, with pHPZC increasing to ~ 9.24 for LS–Fe₃O₄–PEI. Under single-solute isotherm conditions (C₀ = 10–200 mg L⁻¹, pH 6.0, 298 K), LS–Fe₃O₄–PEI delivered high experimental adsorption capacities at Cₑ ≈ 200 mg L⁻¹ (qₑ ≈ 223, 135, 87, and 170 mg g⁻¹ for Pb²⁺, Cd²⁺, Ni²⁺, and Cu²⁺, respectively), consistently outperforming LS–Fe₃O₄–CS and the non-aminated controls. Importantly, the amine-functionalized composites maintained strong performance under a stringent four-metal competitive system (Pb²⁺/Cd²⁺/Ni²⁺/Cu²⁺) and exhibited only moderate suppression in the presence of background electrolytes (1–10 mM) and humic substances (up to 10 mg L⁻¹), indicating good matrix tolerance. Regeneration tests demonstrated stable reusability over multiple adsorption–desorption cycles with ultralow Fe and N leaching, supporting operational durability and safety. Practical applicability was further verified in real-water matrices, achieving ~ 95.8% Pb removal in tap water at 1 mg L⁻¹. Overall, amine-functionalized Fe₃O₄/lignin spheres, particularly via the PEI route, provide a sustainable, magnetically recoverable platform for competitive heavy-metal removal.</p><h3>Graphic abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797158","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
Hematin-conjugated gelatin-g-iron oxide as a potential recoverable catalyst for oxidative dimerization of resveratrol 血凝素结合明胶-g-氧化铁作为白藜芦醇氧化二聚化的可回收催化剂
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-29 DOI: 10.1007/s13738-026-03423-z
Phung Van Trung, Van Du Cao, Nguyen Ba Thao Nguyen, Tan Phuoc Ton, Pham Hong Ngoc, Le Hang Dang, Phuong Le Thi, Ha Phuong Thu, Dinh Trung Nguyen, Ngoc Quyen Tran
{"title":"Hematin-conjugated gelatin-g-iron oxide as a potential recoverable catalyst for oxidative dimerization of resveratrol","authors":"Phung Van Trung,&nbsp;Van Du Cao,&nbsp;Nguyen Ba Thao Nguyen,&nbsp;Tan Phuoc Ton,&nbsp;Pham Hong Ngoc,&nbsp;Le Hang Dang,&nbsp;Phuong Le Thi,&nbsp;Ha Phuong Thu,&nbsp;Dinh Trung Nguyen,&nbsp;Ngoc Quyen Tran","doi":"10.1007/s13738-026-03423-z","DOIUrl":"10.1007/s13738-026-03423-z","url":null,"abstract":"<div><p>Natural enzymes play a crucial role in organic synthesis, biological processes, and pharmaceutical applications due to their high catalytic efficiency and compatibility with green chemistry principles. However, their practical use is often limited by complex synthesis and purification processes, difficulty in storage, and sensitivity to harsh environmental conditions. To address these challenges, artificial enzyme-like nanomaterials have attracted increasing attention as robust and cost-effective alternatives. In this study, a biomimetic catalytic system (Fe-GeHe) was developed by coating magnetic Fe₃O₄ nanoparticles with (3-trimethoxysilyl)propyl-ethylenediamine (TSPED), followed by functionalization with a gelatin–hematin complex to impart peroxidase-like activity. The structural and physicochemical properties of the synthesized catalyst were comprehensively characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), vibrating-sample magnetometry (VSM), dynamic light scattering (DLS), and transmission electron microscopy (TEM), confirming the successful functionalization while preserving the crystalline structure and magnetic properties of the Fe₃O₄ core. The enzyme-mimicking oxidative activity of the Fe-GeHe catalyst was evaluated using rutin and 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays. The catalytic system demonstrated effective peroxidase-like activity in the presence of hydrogen peroxide. Notably, the Fe-GeHe nanocatalyst enabled the oxidative coupling of resveratrol to form resveratrol dimer, a bioactive compound known for its potent antioxidant properties and potential protective effects against cardiovascular diseases and certain cancers. The conversion of resveratrol monomers to the corresponding dimer increased progressively with reaction time, reaching a maximum conversion efficiency of 22% after 3 h. These results highlight the potential of Fe-GeHe as a promising artificial enzyme platform for green catalytic synthesis of bioactive compounds.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797007","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
Design and synthesis of a novel hybrid heterocycle incorporating 1,2,4-triazole and thiophene-2-carboxamide: molecular characterization, antimicrobial assessment, docking, and dynamics simulations 含有1,2,4-三唑和噻吩-2-羧酰胺的新型杂化杂环的设计和合成:分子表征、抗菌评估、对接和动力学模拟
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-27 DOI: 10.1007/s13738-026-03403-3
Sukriye Cakmak, Nuri Yildirim, Taner Erdogan, Aysel Veyisoglu, Onur Sahin, Duygu Sivrikaya Sal, Mustafa Odabasoglu
{"title":"Design and synthesis of a novel hybrid heterocycle incorporating 1,2,4-triazole and thiophene-2-carboxamide: molecular characterization, antimicrobial assessment, docking, and dynamics simulations","authors":"Sukriye Cakmak,&nbsp;Nuri Yildirim,&nbsp;Taner Erdogan,&nbsp;Aysel Veyisoglu,&nbsp;Onur Sahin,&nbsp;Duygu Sivrikaya Sal,&nbsp;Mustafa Odabasoglu","doi":"10.1007/s13738-026-03403-3","DOIUrl":"10.1007/s13738-026-03403-3","url":null,"abstract":"<div><p>A new hybrid compound containing 1,2,4-triazole ring and thiophene-2-carboxamide moieties was synthesized and evaluated for biological activity. The structure of this compound was determined using single-crystal diffraction (XRD), IR, <sup>13</sup>C and <sup>1</sup>H -NMR spectral data. In the present study, in silico studies including DFT (Density Functional Theory) calculations, molecular docking studies and MD (Molecular Dynamics) simulations were also performed to investigate the synthesized compound computationally. In the computational part of the study, conformational analysis, geometry optimization, molecular electrostatic potential map calculation, <sup>1</sup>H and <sup>13</sup>C NMR spectral analyses were carried out. Molecular docking studies were carried out to investigate the interactions between the synthesized compound and some selected target biomolecules related to the microorganisms tested in the biological activity experiments. MD simulations were also carried out in the present study to investigate whether the ligand-receptor complexes obtained from molecular docking studies can form stable structures. Additionally, the in vitro antimicrobial activity of synthesised compounds was evaluated against various bacterial and fungal species using the microdilution method (MIC) The results revealed that the most potent compound, <b>II</b>, demonstrated superior antimicrobial activity against <i>S. aureus</i>, <i>E. faecalis</i>, and <i>P. aeruginosa</i> compared to the reference antibiotics Amoxicillin and Tetracycline. Therefore, this compound can be considered as bioactive agents for pharmacological and medical applications.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796792","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
Novel multifunctionalized transition metal borate materials in photo-electro catalysis, sensing and biobased applications 新型多功能过渡金属硼酸盐材料在光电催化、传感和生物基方面的应用
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-27 DOI: 10.1007/s13738-026-03428-8
J. J. Umashankar, J. Hemalatha, C. Senthamil, C. Sakthivel, A. Nivetha, I. Prabha
{"title":"Novel multifunctionalized transition metal borate materials in photo-electro catalysis, sensing and biobased applications","authors":"J. J. Umashankar,&nbsp;J. Hemalatha,&nbsp;C. Senthamil,&nbsp;C. Sakthivel,&nbsp;A. Nivetha,&nbsp;I. Prabha","doi":"10.1007/s13738-026-03428-8","DOIUrl":"10.1007/s13738-026-03428-8","url":null,"abstract":"<div>\u0000 \u0000 <p>Borates were highly structured and diversed semiconducting materials having the wide band gap typically employed in optical property and distinct crystal structure offered vital research value for extending the range of applications. The current era of advancement in technological field have made more important than rationally build and discovered the novel borates with superior performance required to satisfy the impending technological milestones because of diverse and intricate architectures. Here, the research progress on efficient transitional metal borates and borate-based composites in photocatalysis has summarized. Additionally, the photocatalytic performance of transition metal borates in energy and environmental applications including water splitting, dechlorination of chlorophenols, degradation of pollutants, dyes, sensors and transition metals doped bioactive borate glasses (BBG). Generally, transitional borate materials have structural complex to reach technological benchmark to overcome these transition metals employed in the borate system. The present article reviewed the future direction of transition metal borates in versatile applications like environmental, energy and biomedical fields.</p>\u0000 </div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796414","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
Comprehensive review of the catalytic applications of citric acid in sustainable and green synthetic processes 综述了柠檬酸在可持续和绿色合成中的催化应用
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-25 DOI: 10.1007/s13738-026-03413-1
Ayesha Ishaq, Noshin Afshan, Matloob Ahmad, Muhammad Shahid Nazir, Salma Shahid, Fizza Amjad, Sana Aslam
{"title":"Comprehensive review of the catalytic applications of citric acid in sustainable and green synthetic processes","authors":"Ayesha Ishaq,&nbsp;Noshin Afshan,&nbsp;Matloob Ahmad,&nbsp;Muhammad Shahid Nazir,&nbsp;Salma Shahid,&nbsp;Fizza Amjad,&nbsp;Sana Aslam","doi":"10.1007/s13738-026-03413-1","DOIUrl":"10.1007/s13738-026-03413-1","url":null,"abstract":"<div><p>Citric acid (CA), a naturally occurring organic acid found in citrus fruits, has emerged as an effective catalyst in various synthetic routes. Citric acid is a great option for catalyzing reactions for sustainable chemistry. Its potential as a green catalyst is due to its environmentally friendly nature and ability to catalyze reactions well under moderate conditions. Its application as a photo-catalyst further demonstrates its adaptability in promoting reactions, broadening its applications in green chemistry. This article summarizes its wide range of uses as a catalyst, highlighting its critical functional role in hydrogenation, hydrodesulphurization, oxidative hydroxylation, reduction; CO conversion; fuel production; metalloges; hydrogenolysis; soot conversion; NOx conversion; drug delivery; methanation; esterification; transesterification; polymerization; oxidation; dry and stream reforming; as well as its use in the synthesis of different heterocyclic compounds. Hence, this review describes the increasing importance of citric acid as a catalyst by providing information on its mechanisms, uses, and potential for promoting environmentally friendly synthetic processes in the future.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738410","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
Adsorption kinetics, isotherm and thermodynamic study of Hg(II) ions on hazelnut‐shell‐derived activated carbon 榛子壳活性炭吸附Hg(II)离子的动力学、等温线和热力学研究
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-25 DOI: 10.1007/s13738-026-03406-0
Hacer Şensöz
{"title":"Adsorption kinetics, isotherm and thermodynamic study of Hg(II) ions on hazelnut‐shell‐derived activated carbon","authors":"Hacer Şensöz","doi":"10.1007/s13738-026-03406-0","DOIUrl":"10.1007/s13738-026-03406-0","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, the adsorption capacity of Hg(II) ions from aqueous solutions was examined using physically prepared HS-AC, an economical and natural biosorbent. The effects of various parameters, including solution pH, adsorbent dosage, initial metal ion concentration, contact time, and temperature, on Hg(II) adsorption were systematically investigated. The kinetic data obtained for the process were well described by the pseudo-second-order model, whereas the equilibrium data were consistent with both the Langmuir and Freundlich isotherms. Notably, the equilibrium data exhibited a higher degree of conformity with the Freundlich isotherm (<i>R</i><sup>2</sup> = 0.9965) compared to other isotherm models. Thermodynamic parameters, including Gibbs free energy change, enthalpy change, and entropy change, were calculated for the adsorption process, and the results indicated that the adsorption occurred spontaneously and proceeded with an exothermic nature.</p>\u0000 </div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738408","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
In vitro and in silico evaluation of a new schiff base: carbonic anhydrase I and II enzyme inhibition, molecular docking, and dynamic behaviour 新的希夫碱的体外和计算机评价:碳酸酐酶I和II酶抑制,分子对接和动态行为
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-22 DOI: 10.1007/s13738-026-03424-y
Viswaskumar Panchal, Zakirhusen Gadhawala, Arun Malaviya, Simone Giovannuzzi, Claudiu T. Supuran
{"title":"In vitro and in silico evaluation of a new schiff base: carbonic anhydrase I and II enzyme inhibition, molecular docking, and dynamic behaviour","authors":"Viswaskumar Panchal,&nbsp;Zakirhusen Gadhawala,&nbsp;Arun Malaviya,&nbsp;Simone Giovannuzzi,&nbsp;Claudiu T. Supuran","doi":"10.1007/s13738-026-03424-y","DOIUrl":"10.1007/s13738-026-03424-y","url":null,"abstract":"<div><p>In order to find new inhibitors for human carbonic anhydrase I and II, this research uses both in vitro and in silico approaches. Schiff bases were synthesized by adding a sulphonamide group to pyrazole derivative. Using standard spectroscopic methods, the synthesised compounds <b>(7–14)</b> were structurally characterised. The AutoDock Vina 1.2.3 program was then used to perform molecular docking investigations for these compounds against Human carbonic anhydrase I (PDB ID: 1azm) and Human carbonic anhydrase II (PDB ID: 3hs4). All the compounds had greater binding affinities than the typical acetazolamide, according to the docking studies. Compounds <b>7</b> and <b>9</b> were chosen for molecular dynamic modelling because they had the greatest binding affinities for the hCA I and hCA II proteins, respectively. The dynamic behaviour, stability of the protein–ligand complex, and binding affinity of compounds <b>7</b> and <b>9</b> were evaluated using molecular dynamic (MD) simulations. These simulations indicated that compounds <b>7</b> and <b>9</b> exhibit stable interactions with hCA I and hCA II, respectively. Among the synthesized derivatives, compounds <b>7</b> and <b>9</b> showed comparatively better inhibitory activity, although their potency remained lower than the reference inhibitor acetazolamide. Overall, the results suggest that pyrazole-based Schiff base derivatives possess moderate inhibitory activity against human carbonic anhydrase I and II and may serve as a useful scaffold for further optimization.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738508","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
Palladium catalyzed facile synthesis of ethyl 2-([1,1’-biphenyl]-4-ylmethoxy)benzoates and [1,1’-biphenyl]-4-ylmethyl 1-naphthoates: spectroscopic, thermodynamic, and NLO properties 钯催化2-([1,1 ' -联苯]-4-基甲氧基)苯甲酸乙酯和[1,1 ' -联苯]-4-基甲基1-萘酸酯的易合成:光谱、热力学和NLO性质
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-21 DOI: 10.1007/s13738-026-03416-y
Sidra Raza, Adeel Mubarik, Nasir Rasool, Almeera Zia, Matloob Ahmad, Maria Sohail, Aqsa Kanwal, Muhammad Fakhar U. Zaman, Muhammad Imran
{"title":"Palladium catalyzed facile synthesis of ethyl 2-([1,1’-biphenyl]-4-ylmethoxy)benzoates and [1,1’-biphenyl]-4-ylmethyl 1-naphthoates: spectroscopic, thermodynamic, and NLO properties","authors":"Sidra Raza,&nbsp;Adeel Mubarik,&nbsp;Nasir Rasool,&nbsp;Almeera Zia,&nbsp;Matloob Ahmad,&nbsp;Maria Sohail,&nbsp;Aqsa Kanwal,&nbsp;Muhammad Fakhar U. Zaman,&nbsp;Muhammad Imran","doi":"10.1007/s13738-026-03416-y","DOIUrl":"10.1007/s13738-026-03416-y","url":null,"abstract":"<div><p>Advanced organic NLO materials are increasingly important for modern telecommunication, primarily due to their short optical response time compared to inorganic alternatives. Here, we synthesize ethyl 2-((4-bromobenzyl)oxy)benzoate/4-bromobenzyl 1-naphthoate by reacting ethyl 2-hydroxybenzoate/Naphthoic acid and 4-bromobenzyl bromide with commercially available bases K<sub>2</sub>CO<sub>3</sub>/Na<sub>2</sub>CO<sub>3</sub> in dry acetone/DMF. Afterward, we subsequently synthesized a series of ethyl 2-([1,1’-biphenyl]-4-ylmethoxy)benzoates (7a-7c) and [1,1’-biphenyl]-4-ylmethyl 1-naphthoates (10a-10 h) through palladium (0) catalyzed Suzuki coupling between ethyl 2-((4-bromobenzyl)oxy)benzoate/4-bromobenzyl 1-naphthoates with a number of heteroaryl and substituted arylated boronic acids. Characteristics features related to structure of synthesized molecules (7a-7c, 10a-10 h) were confirmed by DFT calculations, geometrical optimization, and thermodynamic parameters such as NLO optical behavior, FMO, MESP maps, and reactivity descriptors from PBE0 D3BJ/def2-TZVP/SMD1,4-dioxane. Calculations of energy gaps of HOMO, LUMO orbitals, and hyperpolarizabilities were used to analyze the stability of molecules and the behavior of NLOs. Based on the computed data, compound 10 g exhibits the highest hyperpolarizability value (<i>β</i> = 3294.12 a. u.) and the smallest HOMO–LUMO energy gap (4.13 eV), indicating both strong nonlinear optical (NLO) activity. In contrast, compound 7c shows the largest energy gap (5.23 eV) and the lowest hyperpolarizability (<i>β</i> = 714.59 a. u.), reflecting weaker NLO response.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738507","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
Quality by design-driven RP-HPLC stability indicating method for concurrent estimation of enmetazobactam and cefepime in bulk and dosage form: a greenness and blueness approach 设计驱动的反相高效液相色谱稳定性指示法同时测定恩美唑巴坦和头孢吡肟原料药和剂型的质量:绿度和蓝度法
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-04-21 DOI: 10.1007/s13738-026-03409-x
Anusha Gandi, Dilip Kumar Rajana, Poojitha Saripilli, Vasudha Dadi
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