Journal of Chemical Sciences最新文献

Two-state complex beyond Born–Oppenheimer theory for absorbing potential, radioactivity and spin–orbit coupling 超越玻恩-奥本海默理论的吸收势、放射性和自旋轨道耦合的二态络合物

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-24 DOI: 10.1007/s12039-026-02562-3

Akash Deep Das, P Ayushi Rao, Poonam Ahirwar, Amit Dubey, Soumya Mukherjee

{"title":"Two-state complex beyond Born–Oppenheimer theory for absorbing potential, radioactivity and spin–orbit coupling","authors":"Akash Deep Das, P Ayushi Rao, Poonam Ahirwar, Amit Dubey, Soumya Mukherjee","doi":"10.1007/s12039-026-02562-3","DOIUrl":"10.1007/s12039-026-02562-3","url":null,"abstract":"<p>In the last few decades, first principle based beyond Born–Oppenheimer (BBO) theory has been developed and widely applied for several molecular species of spectroscopic interest, triatomic reactive scattering processes as well as unit cells of solid crystals, where adiabatic potential energy surfaces (PESs) and non-adiabatic coupling terms (NACTs) appear as real-valued functions. On the other hand, in our recent work (<i>J. Chem. Theory Comput.</i>, 2025, <b>21</b>, 10166–10176), Complex BBO (CBBO) theory has been introduced to investigate the functional forms of complex mixing angles for Jahn–Teller (JT) distortion phenomenon vis-á-vis such theory has been employed on a benchmark molecular system of spectroscopic interest, benzene radical cation (C<span>(_6)</span>H<span>(_6^+)</span>). It is worth mentioning that, apart from the JT phenomenon, formulation of CBBO theory is indeed necessary for correct description of electron–nuclear couplings for two important phenomena/properties, namely, (a) complex absorbing potential and radioactivity, and (b) spin–orbit couplings. In order to construct diabatic Hamiltonian for such cases, earlier developed CBBO theory is extended in the present work. For case (a), adiabatic PESs are complex, but NACTs are real, whereas reverse situation originates for case (b) involving real adiabatic PESs and complex electron–nuclear couplings due to imaginary components of spin–orbit coupling terms.</p><p>The graphical abstract represents expressions of diabatic potential energy surfaces (PESs) and couplings for a system with two coupled electronic states for two different cases: complex adiabatic PESs matrix with real electron-nuclear couplings as well as real adiabatic PESs matrix with complex electron-nuclear (spin-orbit) couplings. </p>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149235038","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

Sustainable starch-derived thermoplastic elastomer (TPE) like graft copolymers with significant biodegradability 可持续淀粉衍生热塑性弹性体（TPE）类接枝共聚物具有显著的生物降解性

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-22 DOI: 10.1007/s12039-026-02587-8

Tashi Lamu Khrimey, Polash Pratim Dutta, Dhrubajyoti Haloi

{"title":"Sustainable starch-derived thermoplastic elastomer (TPE) like graft copolymers with significant biodegradability","authors":"Tashi Lamu Khrimey, Polash Pratim Dutta, Dhrubajyoti Haloi","doi":"10.1007/s12039-026-02587-8","DOIUrl":"10.1007/s12039-026-02587-8","url":null,"abstract":"<div><p>Growing environmental concerns have driven the development of the sustainable thermoplastic elastomers (TPEs) from renewable resources. In this study, pristine starch (PS) was vinyl-functionalized (VFS), enhancing the grafting sites and subsequently grafted with methyl methacrylate (MMA, hard monomer) and butyl acrylate (BA, soft monomer) via ‘grafting through’ free radical polymerization. Three graft copolymers (VSG<sub>1</sub>, VSG<sub>2</sub> and VSG<sub>3</sub>) were prepared by varying the MMA/BA ratio, maintaining a starch-to-monomer ratio of 50:50 (w/w). The resulting films, prepared via solvent casting, were analysed for their thermal, mechanical, surface, and structural properties. FT-IR, PXRD, <sup>1</sup>H-NMR, SEM, TGA, and DSC confirmed successful functionalization and graft copolymer formation. DSC results revealed a substantial decrease in the glass transition temperature, indicating increased chain mobility and TPE-like behaviour. Contact angle analysis indicated that VSG<sub>1</sub> showed higher hydrophobicity (110.6°) than VSG<sub>2</sub> and VSG<sub>3</sub>. Mechanical characterization revealed that VSG<sub>1</sub> exhibits a tensile strength of 6.06 MPa and an elongation at break of 67%, with its stress-strain curve indicating a ductile, elastomeric nature. Biodegradation testing demonstrated over 50% weight loss within a few weeks, confirming significant environmental degradability. Overall, the synthesized graft copolymers, particularly VSG<sub>1</sub>, exhibit promising biodegradable and sustainable characteristics, making them suitable candidates for eco-friendly material applications.</p><h3>Graphical abstract</h3><p>Graphical representation of grafting copolymer of MMA and BA on VFS via Grafting through approach to develop biodegradable TPE like material.</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":"2026-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149234884","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

Exploring the electrochemical performance of heteroatom-doped C60 fullerene for sodium-ion battery anodes 探讨杂原子掺杂C60富勒烯在钠离子电池阳极中的电化学性能

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-22 DOI: 10.1007/s12039-026-02590-z

Haoxin Zhang, Shuangli Du, Dawei Zhang, Changling Li, Huan Zhang

{"title":"Exploring the electrochemical performance of heteroatom-doped C60 fullerene for sodium-ion battery anodes","authors":"Haoxin Zhang, Shuangli Du, Dawei Zhang, Changling Li, Huan Zhang","doi":"10.1007/s12039-026-02590-z","DOIUrl":"10.1007/s12039-026-02590-z","url":null,"abstract":"<p>Constructing efficient sodium-ion batteries is of extremely important strategic significance for the green transformation of the global energy structure. In order to promote the innovative breakthroughs of high-performance anode materials for sodium-ion batteries, this study uses the calculation method of density functional theory (DFT) to systematically explore and analyze the spatial configurations, electronic energy band structures, and reversible sodium storage performances of pure C<sub>60</sub> fullerenes, a series of C<sub>59</sub>X (where X represents B, N, P, Si elements) derivatives doped with heteroatoms, and the intercalation complexes with sodium ions (including two systems: Na@C<sub>59</sub>X and Na<sup>+</sup>@C<sub>59</sub>X). B and N doping cause minor structural changes, while P and Si induce significant cage distortion due to their larger atomic radii. Doping generally reduces the HOMO–LUMO gap, enhancing conductivity, with the N-doped system showing the smallest gap (1.89 eV). Sodium embedding further tunes the electronic structure. All dopants increase the binding-energy voltage in sodium-embedded systems, with boron having the strongest effect (binding energy, −66.15 kcal·mol<sup>–1</sup>; cell voltage, −1.13 V). These results reveal a synergistic mechanism between heteroatom doping and sodium intercalation, providing theoretical guidance for designing advanced anode materials.</p><p><i>synopsis</i> How can we make sodium-ion batteries more powerful? Boron doping of buckyballs (C60) is shown to create aneffi cient trap for sodium ions, leading to a signifi cant enhancement in battery voltage and stability. This molecular-scale design strategy presents a promising avenue for the development of sustainable, high-performance energystorage materials</p>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2026-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149234885","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

Cryogenic cooling of radioactive molecules for quantum sensing and metrology 用于量子传感和计量的放射性分子的低温冷却

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-22 DOI: 10.1007/s12039-026-02605-9

Krishnamoni Bora, Mridusmita Baruah, Kaushik Talukdar

引用次数: 0

Anticancer nickel(II) aroylhydrazone complexes: From crystal structures to computational reactivity 抗癌镍（II）芳基腙配合物：从晶体结构到计算反应性

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02578-9

Neema Ani Mangalam, Nithya Mohan, M R Prathapachandra Kurup, Savaş Kaya, Sultan Erkan, M Sithambaresan

{"title":"Anticancer nickel(II) aroylhydrazone complexes: From crystal structures to computational reactivity","authors":"Neema Ani Mangalam, Nithya Mohan, M R Prathapachandra Kurup, Savaş Kaya, Sultan Erkan, 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}

引用次数: 0

SBA-15-supported CoCr2O4 nanoparticle as an efficient catalyst for the green oxidation of arylboronic acids to phenols sba -15负载的CoCr2O4纳米颗粒作为芳基硼酸绿色氧化制酚的高效催化剂

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02582-z

Xingxian Xu, Xuejun Xu, Rongrong Zhang, Saiyue Zhang, Shiyi Ye, Yuqian Ning, Shengxian Zhao, Yuanyuan Pang, Kun Wang

{"title":"SBA-15-supported CoCr2O4 nanoparticle as an efficient catalyst for the green oxidation of arylboronic acids to phenols","authors":"Xingxian Xu, Xuejun Xu, Rongrong Zhang, Saiyue Zhang, Shiyi Ye, Yuqian Ning, Shengxian Zhao, Yuanyuan Pang, 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 CoCr<sub>2</sub>O<sub>4</sub> 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 CoCr<sub>2</sub>O<sub>4</sub> nanoparticles. Under ambient conditions, the catalyst enabled smooth oxidation of various boronic acids in bio-derived 2-methyltetrahydrofuran using aqueous H<sub>2</sub>O<sub>2</sub> 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}

引用次数: 0

Ruthenium catalyzed, solvent controlled site selective mono- and di-alkylation of indene using alcohols 钌催化，溶剂控制的位置选择性单烷基化和二烷基化用醇

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02575-y

Devendra Tiwari, Raman Vijaya Sankar, Chidambaram Gunanathan

{"title":"Ruthenium catalyzed, solvent controlled site selective mono- and di-alkylation of indene using alcohols","authors":"Devendra Tiwari, Raman Vijaya Sankar, 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-H<sub>2</sub>\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}

引用次数: 0

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 铜催化α-C-H键直接活化1,4-二恶烷脱氢C-O偶联：（E)-1-（2-（1,4-二恶烷-2-基）氧）苯基）-2-苯二氮杂烯的合成

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02571-2

Jia-Sheng Song, Wen-Qiang Xia, Shu-Qi Miao, Ming Wei, Dong-Sheng Chen

{"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, Wen-Qiang Xia, Shu-Qi Miao, Ming Wei, 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)<sub>2</sub> 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)<sub>2</sub> and 3 equivalents of TBHP in 1,4-dioxane at 100 °C, the protocol achieves direct sp<sup>2</sup> 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}

引用次数: 0

Ni0.5Co0.5Fe2O4@SiO2-PTA magnetic nanocomposite: An efficient catalyst for benzimidazole synthesis with antibacterial potential Ni0.5Co0.5Fe2O4@SiO2-PTA磁性纳米复合材料：一种具有抗菌潜力的苯并咪唑合成催化剂

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02566-z

Asmita A Ingale, Raju P Kagne, Rohit R Topkar, Prasad M Swami, Ankush M Sargar

{"title":"Ni0.5Co0.5Fe2O4@SiO2-PTA magnetic nanocomposite: An efficient catalyst for benzimidazole synthesis with antibacterial potential","authors":"Asmita A Ingale, Raju P Kagne, Rohit R Topkar, Prasad M Swami, 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<sub>0.5</sub>Co<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>@SiO<sub>2</sub>-PTA, using XRD, FTIR, SEM, EDS and TGA-DTA analysis. The Ni<sub>0.5</sub>Co<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>@SiO<sub>2</sub>-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}

引用次数: 0

Fluctuations and irreversibility: Historical and modern perspectives 波动和不可逆性：历史和现代的观点

IF 1.8 4区化学

Journal of Chemical Sciences Pub Date : 2026-10-01 DOI: 10.1007/s12039-026-02568-x

Sounak Bandyopadhyay, Arnab Ghosh

引用次数: 0