结构化学最新文献

{"title":"Tailoring antiperovskite carbide for electrocatalysis hydrogen evolution applications","authors":"Xiang Ao ,&nbsp;Fucheng Wu ,&nbsp;Lin Yu ,&nbsp;Kai Zhao ,&nbsp;Muhammad Humayun ,&nbsp;Chundong Wang","doi":"10.1016/j.cjsc.2025.100851","DOIUrl":"10.1016/j.cjsc.2025.100851","url":null,"abstract":"<div><div>The development of efficient and cost-effective electrocatalysts for water splitting is crucial for advancing sustainable energy technologies. Antiperovskite carbides, with their compositional tunability and low cost, have emerged as promising candidates. In this work, a series of Ni₃₋_<em>x</em>Co_<em>x</em>InC antiperovskite carbides were synthesized, among which the sample with optimized Ni/Co ratio exhibited impressive electrocatalytic activity toward the hydrogen evolution reaction (HER). Specifically, the catalyst achieved a low overpotential of 140 mV at 10 mA cm⁻², together with robust durability under prolonged operating conditions. The enhanced HER performance is attributed to the synergistic interaction between Ni and Co atoms, as well as the increased density of carbon defects introduced during synthesis, which together facilitate favorable adsorption and desorption of reaction intermediates. This study not only offers a new perspective for the development of water-splitting catalysts but also expands the application scope of polymetallic carbides and intermetallic compounds in electrochemical energy conversion.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 4","pages":"Article 100851"},"PeriodicalIF":10.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147614702","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":"Na2(C6H4NO3)2·H2O: A promising ultraviolet nonlinear optical crystal with strong second-harmonic generation effect and large birefringence","authors":"Xuan Pang ,&nbsp;Leyan Nian ,&nbsp;Yongzhang Wang ,&nbsp;Chunmei Huang","doi":"10.1016/j.cjsc.2025.100847","DOIUrl":"10.1016/j.cjsc.2025.100847","url":null,"abstract":"<div><div>Ultraviolet (UV) nonlinear optical (NLO) crystals are essential for advancing laser-based technologies in the UV region. However, overcoming the inherent trade-off between nonlinearity and bandgap in UV NLO materials remains a fundamental challenge. Herein, we propose an innovative molecular design strategy employing 5-hydroxy-2-pyridinecarboxylic acid as a novel molecular motif, characterized by its moderate π-conjugation, multidentate coordination capability, and low toxicity. By combining this organic ligand with alkali metals, we successfully obtained a noncentrosymmetric hybrid crystal, Na₂(C₆H₄NO₃)₂·H₂O. This compound achieves an exceptional combination of a strong phase-matched second-harmonic generation response (6.2 × KDP), large birefringence (0.394), and a short UV cutoff edge (282 nm), effectively mitigating typical performance limitations. This work not only provides a promising candidate for UV laser applications but also demonstrates an effective strategy for designing high-performance hybrid crystals for coherent UV light generation.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 4","pages":"Article 100847"},"PeriodicalIF":10.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147614761","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":"Organic π-conjugated units as versatile building blocks for high-performance birefringent crystals","authors":"Zhiyong Bai ,&nbsp;Sangen Zhao ,&nbsp;Kang Min Ok ,&nbsp;Junhua Luo","doi":"10.1016/j.cjsc.2025.100802","DOIUrl":"10.1016/j.cjsc.2025.100802","url":null,"abstract":"<div><div>Research on high-performance birefringent crystals with birefringence values greater than 0.3 has grown rapidly in recent years. These materials hold great promise for enabling the compactness and miniaturization of optical components that manipulate the phase and polairization of light. Crystals based on organic π-conjugated units frequently exhibit birefringence values exceeding 0.3, establishing them as effective building blocks for next-generation birefringent materials. This work highlights recent progress in the development of birefringent crystals derived from organic π-conjugated units. We emphasize the pivotal role of these functional building blocks in crystal design and materials discovery, and review representative studies that report high-performance birefringent crystals. The article concludes with a discussion of current challenges and outlines future research directions in this emerging field.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100802"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147417659","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":"Nuclear magnetic resonance-guided Monte Carlo/molecular dynamics structure inference for amorphous solids","authors":"Kangren Kong ,&nbsp;Zaiqiang Ma ,&nbsp;Yu Yin ,&nbsp;Zhaoming Liu ,&nbsp;Ruikang Tang","doi":"10.1016/j.cjsc.2025.100773","DOIUrl":"10.1016/j.cjsc.2025.100773","url":null,"abstract":"<div><div>Amorphous solids, which do not possess a long-range order, hold great promise in mechanical, optical, chemical, and other properties, and have also been revealed as critical biomineralization precursors. However, fundamental questions about their three-dimensional (3D) atomic structure remain challenging due to the long-range disorder. Conventional protocols probe such molecular structures through scattering or real-space imaging. The former provides ensemble-averaged data that masks local structural deviations, while the latter is hampered by the electron-beam sensitivity of materials. Nevertheless, based on distance-sensitive heteronuclear coupling, rotational echo double resonance (REDOR), a specialized solid-state nuclear magnetic resonance (NMR) measurement, is efficient in detecting local deviations and usually nondestructive. Here, using amorphous calcium carbonate/phosphate Ca(CO₃)_<em>x</em>(PO₄)₂₍₁₋_{<em>x</em>)/3} (0&lt;<em>x</em>&lt;1, CaCPs) solids synthesized by ion cross-linking as an example, we develop a nondestructive method to reveal local deviations of amorphous ionic solids by combining REDOR, Monte Carlo (MC), and molecular dynamic (MD) simulation. Briefly, MC simulations generated atomic structures with heterogeneous medium-range spatial apportionment of ions, and MD simulations relaxed the initial configuration to rationalize short-range order. Then, theoretical REDOR decay curves of MC/MD-generated structures were compared with experimental values to check the medium-range order. We revealed that there is heterogeneous medium-range spatial apportionment of anions in CaCPs. Since solid-state NMR is applicable to nearly all spin-active materials, this methodology offers a versatile alternative for resolving the atomic structure of amorphous solids.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100773"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147418131","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":"3D ordered macroporous COF-based S-scheme photocatalyst with enhanced H2 production","authors":"Limin Zhao ,&nbsp;Chuanbiao Bie ,&nbsp;Bei Cheng","doi":"10.1016/j.cjsc.2025.100834","DOIUrl":"10.1016/j.cjsc.2025.100834","url":null,"abstract":"","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100834"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147416695","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":"Fluorene chemistry as a design platform for polymeric HTLs: Substituent control and core linkages in perovskite photovoltaics","authors":"Yujin Li ,&nbsp;Paramaguru Ganesan ,&nbsp;Abd Rashid bin Mohd Yusoff ,&nbsp;Simonetta Orlandi ,&nbsp;Peng Gao","doi":"10.1016/j.cjsc.2025.100828","DOIUrl":"10.1016/j.cjsc.2025.100828","url":null,"abstract":"<div><div>Polymeric hole transport layers (HTLs) are emerging as one of the most promising classes of hole transporting materials for inverted (p–i–n) perovskite solar cells, offering tunable molecular design, reliable film formation, and potential for scalable processing. Within this class, fluorene-based polymers stand out due to their rigid π-conjugated backbone, which imparts thermal stability and optical transparency, and the unique C9 substitution site, which enables precise control over solubility, morphology, interfacial chemistry, and energy alignment. By linking the fluorene core with alkyl, functionalized alkyl, vinylene, biphenyl/spiro, or <em>in situ</em> crosslinkable motifs, researchers have created a diverse family of HTLs that balance mobility, stability, and manufacturability. Recent studies show that well-engineered fluorene polymers can deliver power conversion efficiencies (PCEs) above 20% and retain over 90% of their initial performance after 1000 h of operational stress. Despite advances, challenges remain, as fabrication and stability inconsistencies hinder comparison, and few fluorene-based systems combine efficiency, stability, and scalability. Bridging this gap will require systematic mapping of C9 substitution patterns to device metrics, hybrid designs that merge complementary traits, and ISOS-compliant benchmarking. This review provides a unifying framework to guide the development of next-generation fluorene-based polymeric HTLs for durable, commercially viable perovskite photovoltaics.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100828"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147417658","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":"Cervical cancer imaging with organic small molecule NIR fluorophores: Design strategies and biomedical applications","authors":"Pachaiyappan Murugan ,&nbsp;Fang Yang ,&nbsp;Loganathan Praburaman ,&nbsp;Vijayapoopathi Singaravel ,&nbsp;Meivelu Moovendhan ,&nbsp;Chitrarasu Manikandan ,&nbsp;Shi-Yong Liu","doi":"10.1016/j.cjsc.2025.100813","DOIUrl":"10.1016/j.cjsc.2025.100813","url":null,"abstract":"<div><div>Organic near-infrared (NIR) fluorophores are being considered as next-gen tools for targeted imaging of HeLa cells and cervical cancer because they have less phototoxicity, less background autofluorescence, and better tissue penetration than traditional fluorophores. Through this review article, we have discussed how recent developments in rational molecular engineering have resulted in probes that are more attuned to particular tumor microenvironmental signals as viscosity, pH, reactive oxygen species (ROS), and enzyme overexpression. These probes are brighter, have larger Stokes shifts, and can be tuned through techniques like π-extension, donor-acceptor frameworks, heteroatom incorporation, and aggregation-induced emission (AIE) algorithms. Potential platforms for image-guided therapy in cervical malignancies include BODIPY, carbazole, phenothiazine/phenoxazine, phenyl derivatives, and rhodamine/xanthene analogues. Early diagnosis, surgical guiding, and theranostic applications are just a few of the many uses for these platforms. Efforts within the scientific community to enhance clinical accuracy should focus on three key areas: (1) expanding the NIR-II window for fluorophore emission to improve tissue penetration and signal quality; (2) developing activatable probes specific to organelles; and (3) integrating these systems with cutting-edge optical imaging tools analysis. Nevertheless, there are still challenges to be solved, including issues with photostability, synthesis complexity, nonspecific interactions, water solubility, and gaps in the translation of results from preclinical models to human applications. These limitations must be overcome through systematic evaluation, scalable synthesis, and thorough safety profiling if organic NIR probes for imaging and treatment of cervical cancer can be quickly brought into clinical uses.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100813"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147417657","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":"Lattice solvent-modulated multicolor photochromism in a donor-acceptor type iodoargentate hybrid","authors":"Tanlai Yu ,&nbsp;Le Cen ,&nbsp;Yaxin Cheng ,&nbsp;Guoshuai Zhang ,&nbsp;Dayi Guo ,&nbsp;Lei Wu ,&nbsp;Xufeng Yang ,&nbsp;Zhiyu Zhang ,&nbsp;Cuilin Yang ,&nbsp;Huan Zhang ,&nbsp;Wenjiao Li ,&nbsp;Yunlong Fu ,&nbsp;Jiang Liu ,&nbsp;Yong Yan","doi":"10.1016/j.cjsc.2025.100830","DOIUrl":"10.1016/j.cjsc.2025.100830","url":null,"abstract":"<div><div>Reversible multicolor photochromic materials based on electron donor-acceptor (EDA) systems have recently attracted considerable attention due to their potential applications in display technologies, ink-free erasable printing and anti-counterfeiting. However, it is extremely challenging to realize multicolor photochromism by using the same EDA system. Herein, a novel EDA iodoargentate hybrid, [(2-Bz-pyH)(Ag₅I₆)]·MeCN (<strong>1</strong>) (2-Bz-pyH⁺ = N-protonated 2-benzylpyridinium, MeCN = acetonitrile), has been obtained <em>via</em> solvent evaporation method at room temperature. Remarkably, upon ∼365 nm Hg lamp irradiation, <strong>1</strong> and MeCN-desolvated <strong>1</strong> (denoted <strong>1-H</strong>) display lattice solvent-modulated multicolor photochromic performance (pale yellow to brown for <strong>1</strong>, yellow to reddish brown for <strong>1-H</strong>) and fast response time (within 1 s). Additionally, <strong>1-H</strong> was separately fumigated with DMF/DMSO/THF/DIOX vapors, and these samples also exhibit different photochromic properties under the same light conditions. Meanwhile, a new photochromic mechanism based on intermolecular charge transfer coupled with the photolysis of the iodoargentate framework has been proposed through combined experimental and theoretical investigations. These results provide a new perspective for designing multicolor photochromic materials using a lattice solvent modulation strategy within the same EDA system.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100830"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147417665","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":"Efficient uptake of Cs+ by a layered gallium oxalatophosphate with the clear insight into remediation mechanism","authors":"Wen Ma ,&nbsp;Tian-Yu Pan ,&nbsp;Tian-Tian Lv ,&nbsp;Yan-Ling Guo ,&nbsp;Hai-Yan Sun ,&nbsp;Rui-Ping Yang ,&nbsp;Jun-Hao Tang ,&nbsp;Ting-Hui Zhuang ,&nbsp;Kai-Qiang Jing ,&nbsp;Mei-Ling Feng ,&nbsp;Xiao-Ying Huang","doi":"10.1016/j.cjsc.2025.100829","DOIUrl":"10.1016/j.cjsc.2025.100829","url":null,"abstract":"<div><div>It is of vital importance to effectively capture ¹³⁷Cs for human health and ecological protection due to its strong radioactivity and biotoxicity. Herein, the efficient uptake of Cs⁺ has been achieved by a new layered gallium oxalatophosphonate {[(CH₃)₂NH₂][CH₃CH₂NH₃]}₂[Ga₄(PO₄)₄(H₂PO₄)₂(C₂O₄)] (FJSM-NGAPC), whose structure features the anionic gallium oxalatophosphate layer of [Ga₄(PO₄)₄(H₂PO₄)₂(C₂O₄)]_<em>n</em>^{4<em>n</em>−} with [(CH₃)₂NH₂]⁺ and [CH₃CH₂NH₃]⁺ cations in the interlayer spaces. The maximum Cs⁺ adsorption capacity of FJSM-NGAPC can reach 407.81 mg/g, which surpasses that of common Cs⁺ scavengers. In the presence of a large excess of interfering Na⁺ ions, it shows high selectivity for Cs⁺ ions and the maximum <em>K</em>_d^Cs can reach 1.36 × 10⁴ mL/g. In particular, FJSM-NGAPC can maintain removal performance for Cs⁺ in the pH range from 3.07 to 10.01 with <em>K</em>_d^Cs values all above 10³ mL/g. Impressively, the Cs⁺ adsorption mechanism is clearly revealed at the molecular level by the single crystal to single crystal (SC-SC) structural transformation. This process confirms ion exchange between Cs⁺ and interlayer [(CH₃)₂NH₂]⁺ and [CH₃CH₂NH₃]⁺ cations, accompanied by strong Cs⋯O interactions. This work provides an efficient metal oxalatophosphate as the scavenger for radiocesium and clearly elucidates the radiocesium capture mechanism, facilitating the design of new oxalatophosphates materials for radionuclide remediation.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100829"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147417666","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":"Engineering 2D/2D FeOOH/BiOCl S-scheme heterojunction toward efficient and stable tetracycline photodegradation","authors":"Wanxin Hu ,&nbsp;Yan Shi ,&nbsp;Junxia Yu ,&nbsp;Haiyang Shi ,&nbsp;Yingping Huang ,&nbsp;Ruiping Li","doi":"10.1016/j.cjsc.2025.100832","DOIUrl":"10.1016/j.cjsc.2025.100832","url":null,"abstract":"<div><div>Layered BiOCl photocatalyst exhibits great promise for photocatalytic wastewater treatment in environmental remediation. However, its structural instability hinders further development toward photodegrading organic pollutants due to the photocorrosion caused by slow photocarrier separation. To address this major challenge, the constructed BiOCl-based S-scheme heterojunction is considered as one wonderful strategy which can efficiently steer photocarrier separation by the internal electric field and synergistically achieve stable surface structure. In this work, 2D/2D FeOOH/BiOCl S-scheme heterojunction by coupling FeOOH and BiOCl nanoplate was prepared via <em>in situ</em> photodeposition approach. Photocatalytic results indicate that the optimal 10 wt% FeOOH/BiOCl exhibits excellent photocatalytic activity and stability in tetracycline (TC) degradation, obtaining over 89.14% photodegradation efficiency with a kinetic constant of 0.024 min⁻¹, which is 5.2 times higher than that of bare BiOCl (0.0046 min⁻¹). Moreover, based on the results of cycle experiment and structural characterization, FeOOH-modified BiOCl still maintains nearly 80% photodegradation efficiency after cyclic reaction, significantly boosting photocarrier separation rate and improving structural stability of BiOCl crystal. The present study offers a novel strategy for stabilizing oxyhalide crystals by the construction of S-scheme heterojunction, enabling effective photodegradation of organic pollutants.</div></div>","PeriodicalId":10151,"journal":{"name":"结构化学","volume":"45 3","pages":"Article 100832"},"PeriodicalIF":10.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147418133","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}