Journal of Chemical Sciences最新文献

{"title":"Anticancer nickel(II) aroylhydrazone complexes: From crystal structures to computational reactivity","authors":"Neema Ani Mangalam,&nbsp;Nithya Mohan,&nbsp;M R Prathapachandra Kurup,&nbsp;Savaş Kaya,&nbsp;Sultan Erkan,&nbsp;M Sithambaresan","doi":"10.1007/s12039-026-02578-9","DOIUrl":"10.1007/s12039-026-02578-9","url":null,"abstract":"<div><p>Substituted aroylhydrazone based novel nickel(II) complexes (<b>1–4</b>) were synthesized and well characterized using different spectroscopic studies, magnetic susceptibility and conductivity measurements. The SCXRD studies revealed that the complex <b>3a</b> is bis-ligated and exhibits distorted octahedral geometry with both ligands in enolate forms. Magnetic susceptibility measurements suggest an octahedral geometry around Ni(II) center for complexes <b>1</b>–<b>3</b> whereas <b>4</b> adopts a tetrahedral structure. The molecular structures of the complexes are optimized in the gas phase at B3LYP/SDD/6-31+G(d,p) level of theory and quantum chemical descriptors were calculated <i>via</i> computational method. Furthermore, molecular docking studies were conducted to evaluate the <i>in silico</i> anticancer activity of the complexes with breast (6CZ2) and lung cancer cell lines (1X2J). These results underscore their versatility as candidates for supramolecular chemistry and potential pharmacological applications.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132774","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}

{"title":"SBA-15-supported CoCr2O4 nanoparticle as an efficient catalyst for the green oxidation of arylboronic acids to phenols","authors":"Xingxian Xu,&nbsp;Xuejun Xu,&nbsp;Rongrong Zhang,&nbsp;Saiyue Zhang,&nbsp;Shiyi Ye,&nbsp;Yuqian Ning,&nbsp;Shengxian Zhao,&nbsp;Yuanyuan Pang,&nbsp;Kun Wang","doi":"10.1007/s12039-026-02582-z","DOIUrl":"10.1007/s12039-026-02582-z","url":null,"abstract":"<div><p>A mesoporous SBA-15-supported spinel-type CoCr₂O₄ nanoparticle catalyst is reported for the mild and rapid oxidation of arylboronic acids to phenols. ICP-MS, SEM-EDS, TEM, XRD, XPS and BET characterizations confirmed the catalyst featured well-ordered mesoporous structure, large specific surface area, uniform pore size and homogeneous immobilization of CoCr₂O₄ nanoparticles. Under ambient conditions, the catalyst enabled smooth oxidation of various boronic acids in bio-derived 2-methyltetrahydrofuran using aqueous H₂O₂ as the green oxidant. Efficient conversion was achieved within several minutes. For sensitive substrates, side reactions were significantly suppressed when the reaction was carried out under cooled conditions. The catalyst exhibited excellent stability and reusability, maintaining excellent yield even after multiple recycling in the oxidation of 3-chlorophenylboronic acid. With its high efficiency, mild and environmentally benign conditions, and exceptional recyclability, this catalyst presents strong potential for the industrial synthesis of phenolic compounds.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132775","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}

{"title":"Ruthenium catalyzed, solvent controlled site selective mono- and di-alkylation of indene using alcohols","authors":"Devendra Tiwari,&nbsp;Raman Vijaya Sankar,&nbsp;Chidambaram Gunanathan","doi":"10.1007/s12039-026-02575-y","DOIUrl":"10.1007/s12039-026-02575-y","url":null,"abstract":"<div><p>Herein, a simple, site-selective, and solvent-controllable mono and di-alkylation of indene with alcohols is demonstrated. An assortment of unactivated aliphatic and benzylic alcohols underwent alkylation, providing the desired mono or dialkylated products. Catalytic reactions carried out in toluene provided selective <i>mono</i>-C3 alkylation of indene using alcohols. Remarkably, reactions performed in hexane resulted in dialkylation of indene at the C1 and C3 positions. Both primary and secondary alcohols provided successful mono- and di-alkylation reactions. Water molecule is the only by-product obtained in this catalytic process. Mechanistic studies suggest the involvement of an aldehyde intermediate, hydrogenation and isomerization of the unsaturated intermediate by the ruthenium dihydride species. Kinetic isotopic effect studies indicate the oxidation of alcohol as the rate determining step.</p><h3>Graphical abstract</h3><p>\u0000Solvent-controlled and site-selective alkylation of indene with alcohols is developed. Employing toluene and hexane provided the selective C3 monoalkylation and C1/C3 dialkylation, respectively. Primary and secondary alcohols are compatible, producing water as the only by-product. Involvement of an aldehyde intermediate, hydrogenation-isomerization of the unsaturated intermediate by Ru-H₂\u0000species is proposed.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132776","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}

{"title":"Copper-catalyzed dehydrogenative C–O coupling by direct α-C–H bond activation of 1,4-dioxane: Synthesis of (E)-1-(2-((1,4-dioxan-2-yl)oxy)phenyl)-2-phenyldiazene","authors":"Jia-Sheng Song,&nbsp;Wen-Qiang Xia,&nbsp;Shu-Qi Miao,&nbsp;Ming Wei,&nbsp;Dong-Sheng Chen","doi":"10.1007/s12039-026-02571-2","DOIUrl":"10.1007/s12039-026-02571-2","url":null,"abstract":"<div><p>We reported the synthesis of (<i>E</i>)-1-(2-((1,4-dioxan-2-yl)oxy)phenyl)-2-phenyldiazene by copper-catalyzed dehydrogenative C–O coupling reaction, which proceeded through the direct activation of the sp³ C–H bond of 1,4-dioxane. Under the optimized conditions, using 10 mol% Cu(OAc)₂ as the catalyst and 3 equivalents of TBHP as the oxidant in 1,4-dioxane at 100 °C for 3 hours, the desired product was obtained in good yield. This reaction proceeded under mild conditions with high yield and excellent atom economy.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div><div><p>A copper-catalyzed dehydrogenative C-O coupling was developed to synthesize (<i>E</i>)-1-(2-((1,4-dioxan-2-yl)oxy)phenyl)-2-phenyldiazene. Utilizing 10 mol% Cu(OAc)₂ and 3 equivalents of TBHP in 1,4-dioxane at 100 °C, the protocol achieves direct sp² C-H bond activation, affording the desired product with high yield and excellent atom economy.</p></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132777","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}

{"title":"Ni0.5Co0.5Fe2O4@SiO2-PTA magnetic nanocomposite: An efficient catalyst for benzimidazole synthesis with antibacterial potential","authors":"Asmita A Ingale,&nbsp;Raju P Kagne,&nbsp;Rohit R Topkar,&nbsp;Prasad M Swami,&nbsp;Ankush M Sargar","doi":"10.1007/s12039-026-02566-z","DOIUrl":"10.1007/s12039-026-02566-z","url":null,"abstract":"<div><p>This study produced and characterized a new phosphotungstic acid-functionalized hybrid nanomaterial, Ni_0.5Co_0.5Fe₂O₄@SiO₂-PTA, using XRD, FTIR, SEM, EDS and TGA-DTA analysis. The Ni_0.5Co_0.5Fe₂O₄@SiO₂-PTA has been used as an effective catalyst for the synthesis of benzimidazole derivatives via condensation of aromatic aldehydes with o-phenylenediamine in water at ambient temperature. Furthermore, this methodology offers several advantages, such as high yield of product, shorter reaction time, use of green solvent and a magnetically recoverable nanocomposite that could be reused at least five times without substantial loss of efficiency. An additional synthesized catalyst was evaluated for antibacterial activity on Gram-positive <i>Bacillus subtilis</i> and Gram-negative <i>Escherichia coli</i> using the well diffusion method.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132773","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}

{"title":"Fluctuations and irreversibility: Historical and modern perspectives","authors":"Sounak Bandyopadhyay,&nbsp;Arnab Ghosh","doi":"10.1007/s12039-026-02568-x","DOIUrl":"10.1007/s12039-026-02568-x","url":null,"abstract":"<p>This article traces the development of fluctuation theory and its deep connection to irreversibility, from equilibrium to near-equilibrium, and finally to far-from-equilibrium systems. Classical fluctuation theorems, which capture the statistical behaviour of thermodynamic systems far from equilibrium, are now well established. Their quantum counterparts, however, remain an active area of research. This review, highlights recent advances by linking quantum fluctuation theorems with linear response theory, offering new insights into the nature of quantum fluctuations and irreversibility in the near-equilibrium regime. Particular emphasis is placed on dissipated work in quantum systems as a pathway to observing non-classical effects in quantum thermodynamics. Understanding quantum fluctuations is not only essential for clarifying the foundations of irreversibility but also crucial for the development of novel quantum technologies, including quantum computers, sensors and metrological devices.</p>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132253","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}

{"title":"The role of ceria over Ni-based molecular sieve catalysts for hydrogen production via methane partial oxidation","authors":"Abdulaziz Al-Anazi,&nbsp;Norah Alwadai,&nbsp;Amal Baqais,&nbsp;Kenit Acharya,&nbsp;Ahmed I Osman,&nbsp;Omer Bellahwel,&nbsp;Ahmed A Ibrahim,&nbsp;Fekri Abdulraqeb Ahmed Ali,&nbsp;Salwa B Alreshaidan,&nbsp;Ahmed E Abasaeed,&nbsp;Changseok Han,&nbsp;Rawesh Kumar,&nbsp;Ahmed S Al-Fatesh","doi":"10.1007/s12039-026-02584-x","DOIUrl":"10.1007/s12039-026-02584-x","url":null,"abstract":"<div><p>The methane emission from natural sources cannot be stopped and it makes the global warming situation worse. Hope lies in its catalytic conversion into useful ‘syngas’ in the presence of oxygen and this reaction is partial oxidation of methane (POM). A mordenite-type molecular sieve having silica-alumina ratio 20 (abbreviated as CBV20A) is investigated herein to stabilize the active sites Ni at their cages and charge compensation sites. The promotion role of ceria over 5Ni/ CBV20A is further investigated to improve the catalytic performance towards POM. The catalyst’s texture property, crystallinity, polarizability, adsorption-desorption-oxidation and topology are studied by surface area-porosity, X-ray diffraction study, Raman spectroscopy, temperature programmed techniques and transmission electron microscopy respectively. The metal-support interaction is enhanced by the periodic exposure of hydrogen and oxygen during POM over the current catalyst system. Upon promotional addition of 2wt% ceria over Ni/CBV20A, the concentration of active sites are growing, the weak metal-support interaction diminished and strong metal-support established. The surface area and pore volume of this catalyst is also greater than those of the rest of the catalyst. The improved reduction profile and surface texture property turns 2 wt.% ceria promoted 5Ni/ CBV20A catalyst best towards POM reaction. It catalyzes POM gas feed composed of 50% CH₄, 25% O_2, and 25% N₂ (total space velocity14400 mL/h/g_cat) most effectively and achieves 62% H₂ yield with H₂/CO ratio of 2.5 during 230 min time on stream and ~60% H₂ yield with H₂/CO ratio of 2.4 during 22 h time on stream at 650 °C. High catalytic activity and the generation of hydrogen-rich syngas demonstrate the potential of Ni-based catalysts supported on a molecular sieve with a Ce promoter for POM.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133219","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}

{"title":"Protonation and conformational states of a catalytically important histidine sidechain at constant pH","authors":"Dulal Mondal,&nbsp;Srabani Taraphder","doi":"10.1007/s12039-026-02577-w","DOIUrl":"10.1007/s12039-026-02577-w","url":null,"abstract":"<div><p>We present a benchmarking study to determine the optimal frequency, <i>m</i> of Monte Carlo (MC) steps to attempt changes in the protonation states of titratable sidechains of amino acid residues in constant pH molecular dynamics (CpHMD) simulations. The enzyme, human carbonic anhydrase (HCA) II, having a total of 72 titratable amino acid sidechains, has been used as the template. Along the CpHMD trajectories with <span>(200 le m le 500)</span> at pH 7.8, HCA II in water is found to exhibit stable structures with equilibrium fluctuations attributed mainly to the loops and turns exposed to the solvent. While the MC sampling step of CpHMD simulations involved all the titratable sites, the present work focuses primarily on the sidechain of catalytically important His-64 due to its well-known role in proton transfer in terms of two major sidechain orientations. The distribution of water molecules around the outward sidechain conformation of His-64 is found to be more sensitive to the choice of <i>m</i> than that around the Zn(II) ion deep inside the active site cavity. The underlying free energy and dynamics of the His-64 sidechain also showed a strong dependence on <i>m</i>. In both cases, an optimal convergence is observed for <span>(m = 400)</span>–500 where the fraction of protonated and neutral tautomers of His-64 sidechain accurately reproduce the results derived from a long-timescale CpH-REMD simulation and experimentally determined values of <span>(pK_a)</span>.</p><h3>Graphical abstract</h3><p><i>synopsis</i> An optimal frequency, m of 400-500 of Monte Carlo steps is reported to attempt changes in protonation states of titratable amino acid sidechains in constant-pH MD simulations by comparing against NMR results. The choice of m on stable conformations of His-64 sidechain of human carbonic anhydrase II is also highlighted.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133240","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}

{"title":"Thermal, photo, and ion induced reversible organogel based on azobenzene and quinoline amide groups","authors":"Jingtao Dai,&nbsp;Yiran Li,&nbsp;Nan Zhang,&nbsp;Yongqi He,&nbsp;Hao Li,&nbsp;Yifeng Zhou","doi":"10.1007/s12039-026-02589-6","DOIUrl":"10.1007/s12039-026-02589-6","url":null,"abstract":"<div><p>A novel azobenzene and quinoline amide based organogelator <b>G1</b> was synthesized and characterized, the gelator formed stable organogels in 9 out of the 18 kinds of tested solvents. The <b>G1</b>-ethanol gel presents remarkable gelation properties, with the critical gelation concentrations 5.9 mg·mL^–1 and the gel-sol phase transition temperature at 72 °C. It was seen that the hydrogen bonding, π–π stacking, and van der Waals forces play crucial roles in the gelling process. Specifically, the <b>G1</b>-ethanol gel demonstrated outstanding reversibility in its gel↔sol state transitions induced by thermal, photo, and ionic stimuli, which attributed to the weak intermolecular forces and the trans-cis isomerization of azobenzene moieties within the gelator. The ion recognition characteristics of the <b>G1</b>-ethanol gel for Zn²⁺, Fe³⁺ and Sn²⁺ were investigated, the gel transformed into a transparent light yellow solution upon the addition of Sn²⁺.</p><h3>Graphical abstract</h3><p>The gelator <b>G1</b> exhibits trans-cis photoisomerization under alternating irradiation of UV and visible light, while reversible thermal gel-sol transition is achieved via weak intermolecular interactions. The <b>G1</b>-ethanol gel exhibits prominent response to Zn²⁺, Fe³⁺ and Sn²⁺. Notably, the addition of Sn²⁺ leads to a marked gel-to-sol transition, whereby the original gel disassembles into a light yellow transparent solution.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149034562","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}

{"title":"Beyond a solvent: Dichloromethane enabled direct amide formation","authors":"Riya Rakheja,&nbsp;Chinmoy Kumar Hazra","doi":"10.1007/s12039-026-02593-w","DOIUrl":"10.1007/s12039-026-02593-w","url":null,"abstract":"<div><p>Amide bond formation is one of the most fundamental transformations in organic synthesis, yet its sustainable implementation still relies on stoichiometric coupling reagents, poor atom economy, and waste generation. In a recent study, Lee and co-workers found an alternative for the direct activation of carboxylic acids by utilizing dichloromethane as a coupling reagent. This methodology enables efficient amide synthesis without relying on conventional activating agents. Mechanistic investigations reveal the crucial participation of dichloromethane in generating the reactive intermediates responsible for amide bond formation.</p><h3>Graphical abstract</h3><p>Dichloromethane, traditionally regarded as an inert solvent, is reappraised as a hidden coupling reagent that activates carboxylic acids for efficient direct amide synthesis. The broad applicability of the approach was demonstrated through 111 examples involving diverse carboxylic acids and amines, underscoring its versatility for amide bond formation.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986188","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}