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Doxorubicin drug delivery using an electrospun nanofiber membrane of chitosan–polycaprolactone with metal–organic framework: Box–Behnken optimization, anticancer treatment, and antimicrobial activity 壳聚糖-聚己内酯电纺丝纳米纤维膜金属有机骨架给药:Box-Behnken优化、抗癌治疗和抗菌活性
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA07539D
Fahad T. Alotaibi, Malak A. Alamri, Lina M. Alneghery, Ali M. Alaseem, Mohamed G. El-Desouky and Ashraf A. El-Bindary

Metal–organic frameworks (MOFs) have become significant nanocarriers for drug delivery owing to their remarkable high surface area, adjustable porosity, and functional adaptability. This research focused on developing a multifunctional pH-responsive delivery system by encapsulating doxorubicin (DOX) within a lanthanum-based MOF (La-MOF) and integrating this complex into a biocompatible electrospun nanofiber membrane made of polycaprolactone (PCL) and chitosan (CS). The resulting DOX@La-MOF/CS–PCL nanofiber membrane was created by means of a one-step electrospinning technique and extensively analyzed using XRD, FTIR, XPS, SEM, EDX, and BET techniques to confirm its structural honesty, surface morphology, and chemical makeup. Drug release experiments indicated a dual-responsive behavior, demonstrating much higher DOX release at body temperature (37 °C) and in acidic environment (pH 5.0) that mimic the tumor micro environment. According to kinetic analysis, diffusion and erosion worked together to affect the release mechanism, which is consistent with zero-order, first-order, Korsmeyer–Peppas, as well as Higuchi models. In vitro tests exhibited strong anticancer effects against liver (HepG2), breast (MCF-7), and skin (A-431) lines of cancer cells. In addition to significant antioxidant and antimicrobial achievement in contrast to Staphylococcus aureus, Escherichia coli, as well as Candida albicans. Further optimization through a Box–Behnken statistical design improved both drug loading and release efficiency. Overall, these findings high spot the potential of the DOX@La-MOF/CS–PCL nanofiber membrane as a versatile and effective platform for controlled drug delivery, cancer treatment, and various biomedical applications.

金属有机骨架(mof)由于具有显著的高表面积、可调节的孔隙率和功能适应性,已成为重要的药物递送纳米载体。本研究通过将多柔比星(DOX)包裹在镧基MOF (La-MOF)中,并将其整合到聚己内酯(PCL)和壳聚糖(CS)制成的生物相容性静电纺纳米纤维膜中,开发了一种多功能ph响应递送系统。通过一步静电纺丝技术制备了DOX@La-MOF/ CS-PCL纳米纤维膜,并使用XRD, FTIR, XPS, SEM, EDX和BET技术进行了广泛的分析,以确认其结构诚实,表面形貌和化学组成。药物释放实验显示双响应行为,在体温(37°C)和模拟肿瘤微环境的酸性环境(pH 5.0)中显示出更高的DOX释放。动力学分析表明,扩散和侵蚀共同影响释放机制,符合零级、一阶、Korsmeyer-Peppas和Higuchi模型。体外试验显示出对肝癌(HepG2)、乳腺癌(MCF-7)和皮肤(A-431)系癌细胞有很强的抗癌作用。除了与金黄色葡萄球菌、大肠杆菌和白色念珠菌相比具有显著的抗氧化和抗菌效果外。通过Box-Behnken统计设计进一步优化,提高了药物装载和释放效率。总的来说,这些发现突出了DOX@La-MOF/ CS-PCL纳米纤维膜作为一种多功能和有效的平台的潜力,可用于控制药物输送,癌症治疗和各种生物医学应用。
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引用次数: 0
Mechanism of methanol steam reforming with inverse ZrO2/Cu catalyst ZrO2/Cu逆催化剂催化甲醇蒸汽重整机理
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA07097J
Jie Feng, Tingting Zhang, Guozhi Zhao, Chengxiang Li, Xuan Wu, Jiaqiang Sun, Yu Wang, Kun Liu and Guofeng Zhao

The highly active inverse ZrO2/Cu catalyst used in methanol steam reforming reaction was confirmed by XRD and HRTEM. Control experiments and characterization results consistently differentiated surface and interfacial hydroxyl groups. For the catalyst enriched in interfacial OH, the reaction preferentially proceeded through the formate pathway. However, for the catalyst enriched in surface OH, methyl formate pathway preferentially existed on its surface. This work reveals the role of OH plays in the methanol steam reforming reaction, preliminarily establishing foundation for the investigation of H2O-participated reactions.

通过XRD和HRTEM对甲醇蒸汽重整反应中ZrO2/Cu逆催化剂的活性进行了验证。对照实验和表征结果一致区分表面和界面羟基。对于界面羟基富集的催化剂,反应优先通过甲酸途径进行。而对于表面OH富集的催化剂,甲酸甲酯途径优先存在于其表面。本工作揭示了OH在甲醇蒸汽重整反应中的作用,为h2o参与反应的研究奠定了初步基础。
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引用次数: 0
Algal-based membrane bioreactors: a sustainable Frontier for removing emerging pollutants from wastewater 藻基膜生物反应器:去除废水中新出现污染物的可持续前沿
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA08065G
Nadeem Raza, Zeeshan Ali, Suryyia Manzoor, Abdelmonaim Azzouz, Khalid Aziz, Sarfaraz Hashim, Mohamed Khairy, Mohamed E. Salem and Anis Ahmad Chaudhary

Algal-based membrane bioreactors (AMBRs) have gained attention due to the increasing need for sustainable wastewater treatment methods. These reactors use membrane filtration and algal–bacterial activities to remove pollutants and recover biomass at the same time. This review provides a critical overview of the latest progress in AMBR systems regarding their configuration, membrane materials, pollutant removal mechanisms, and operation performance. Special emphasis has been laid on the chemical and biochemical mechanisms of nutrient and emerging pollutants (EPs) removal, involving adsorption, biodegradation, and photo-oxidative transformation in the algal–bacterial consortia. Further discussion covers the roles of membrane chemistry, surface modification, and fouling behavior concerning physicochemical interactions between EPs, algal metabolites, and membrane surfaces. Comparison data relying on removal efficiencies among different types of AMBR will be analyzed for highlighting the effect of algal strain, reactor design, and operating parameters. Moreover, emerging anti-fouling strategies, economic considerations, and perspectives on biomass valorization is summarized. Contrasting to most of the earlier reviews, this contribution provides a chemistry-oriented synthesis that links material properties to bioprocess mechanisms and reactor performance and may guide future research and optimization of AMBR technology for sustainable wastewater management.

由于对可持续废水处理方法的需求日益增加,藻基膜生物反应器(ambr)受到了人们的关注。这些反应器利用膜过滤和藻类-细菌活性来去除污染物,同时回收生物质。本文综述了AMBR系统在配置、膜材料、污染物去除机制和运行性能方面的最新进展。特别强调了营养物和新兴污染物(EPs)去除的化学和生化机制,包括吸附、生物降解和光氧化转化。进一步讨论了膜化学,表面修饰的作用,以及涉及EPs,藻类代谢物和膜表面之间的物理化学相互作用的污染行为。通过对不同类型AMBR去除效率的比较数据进行分析,以突出藻类菌株、反应器设计和操作参数的影响。此外,概述了新兴的防污策略、经济考虑和生物质增值的前景。与大多数早期的评论相比,这一贡献提供了一种以化学为导向的综合,将材料特性与生物过程机制和反应器性能联系起来,并可能指导未来可持续废水管理的AMBR技术的研究和优化。
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引用次数: 0
Effect of temperature and AC field duration on the dielectric behavior of PVA/GO/FeGaInS4 nanocomposites 温度和交流电场持续时间对PVA/GO/FeGaInS4纳米复合材料介电性能的影响
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA06744H
Zeynab Addayeva, Mustafa Muradov, Goncha Eyvazova, Namiq Niftiyev and Faik Mammadov

This study explores the dielectric behavior of polyvinyl alcohol (PVA)-based nanocomposites incorporating 2 wt% FeGaInS4 and 3 wt% graphene oxide (GO), focusing on the effects of temperature and alternating current (AC) electric field exposure duration. The nanocomposites were synthesized via ultrasonic dispersion in water, followed by casting and ambient drying. X-ray diffraction (XRD) confirmed the preservation of the FeGaInS4 crystalline phase and the disordered, exfoliated state of GO within the polymer matrix. Dielectric spectroscopy, performed across 120 Hz to 1 MHz and temperatures between 40 and 80 °C, revealed a decrease in dielectric constant (ε′) with frequency, attributed to interfacial and dipolar polarization mechanisms. With increasing temperature, ε′ rose due to enhanced chain mobility and interfacial polarization. Notably, 2 h of AC field exposure at 40 °C improved both ε′ and dielectric loss (tan δ), while prolonged exposure led to relaxation effects and reduced performance. Activation energy (Ea), calculated using the correlated barrier hopping (CBH) model, decreased from 0.75 to 0.40 eV at 500 Hz with longer field exposure, indicating improved charge hopping. At higher frequencies (50 kHz), Ea showed a transient increase before stabilization. The results demonstrate the tunability of dielectric properties via AC field treatment, highlighting the potential of these nanocomposites for applications in flexible electronics and dielectric energy storage.

本研究探讨了含有2 wt% fegain4和3 wt%氧化石墨烯(GO)的聚乙烯醇(PVA)基纳米复合材料的介电行为,重点研究了温度和交流电场暴露时间的影响。采用超声在水中分散、浇铸和环境干燥法制备纳米复合材料。x射线衍射(XRD)证实了FeGaInS4晶体相的保存和氧化石墨烯在聚合物基体中的无序、脱落状态。在120 Hz至1 MHz和40至80°C的温度范围内进行介电光谱分析,发现介电常数(ε’)随着频率的增加而降低,这归因于界面和偶极极化机制。随着温度的升高,由于链迁移率和界面极化增强,ε′升高。值得注意的是,在40°C的交流电场下暴露2 h可以提高ε′和介电损耗(tan δ),而长时间暴露会导致弛豫效应和性能降低。利用相关势垒跳变(CBH)模型计算的活化能(Ea)在500 Hz下随着电场暴露时间的延长从0.75 eV降低到0.40 eV,表明电荷跳变得到了改善。在较高频率下(50 kHz), Ea在稳定前呈现瞬态增加。结果表明,通过交流电场处理,这些纳米复合材料的介电性能具有可调性,突出了这些纳米复合材料在柔性电子和介电能量存储方面的应用潜力。
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引用次数: 0
Advances in surface-enhanced Raman scattering applications for precision agriculture: monitoring plant health and crop quality 表面增强拉曼散射在精准农业中的应用进展:监测植物健康和作物品质
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA08452K
Ha Anh Nguyen, Dao Thi Nguyet Nga, To Dao Cuong, Mai Quan Doan and Anh-Tuan Le

Ensuring plant health and crop quality is vital for sustainable modern agriculture. Conventional detection methods for stress markers, contaminants, and pathogens are often constrained by labor-intensive procedures, bulky equipment, and reliance on centralized facilities, limiting real-time field monitoring. Surface-enhanced Raman scattering (SERS) has emerged as a promising solution, providing rapid, ultrasensitive, and non-destructive analysis across plant, soil, and water matrices. This review outlines the fundamental SERS mechanisms and strategies that boost sensing performance, and surveys recent advances in monitoring throughout the cultivation cycle, covering plant stress markers, metabolites, contaminants, and plant pathogens under realistic agricultural conditions. Emphasis is placed on substrate architecture (hot-spot control, composites/heterostructures, functionalization, flexible formats), enhancement mechanisms, and analytical performance (typical enhancement factor (EF), limit of detection (LOD), limit of quantitation (LOQ), and relative standard deviation (RSD) ranges). Persistent challenges, including substrate reproducibility, matrix interference, quantitative calibration, and scalable fabrication for field deployment, are evaluated alongside emerging solutions, including matrix-aware calibration (with ratiometric readout), fluorescence-robust preprocessing, and durable, large-area platforms. We close with practical considerations for durability and cost and with future perspectives toward next-generation, field-ready SERS tools for proactive plant-health management and crop-quality assurance.

确保植物健康和作物质量对可持续的现代农业至关重要。压力标记物、污染物和病原体的传统检测方法通常受到劳动密集型程序、笨重设备和对集中设施的依赖的限制,限制了实时现场监测。表面增强拉曼散射(SERS)已经成为一种有前途的解决方案,提供快速、超灵敏和非破坏性的植物、土壤和水基质分析。本文概述了提高SERS传感性能的基本机制和策略,并调查了整个栽培周期监测的最新进展,包括现实农业条件下的植物胁迫标志物、代谢物、污染物和植物病原体。重点放在衬底结构(热点控制、复合材料/异质结构、功能化、灵活格式)、增强机制和分析性能(典型增强因子(EF)、检测限(LOD)、定量限(LOQ)和相对标准偏差(RSD)范围)上。持续存在的挑战,包括衬底再现性、基质干扰、定量校准和现场部署的可扩展制造,与新兴的解决方案一起进行了评估,包括基质感知校准(带比率读数)、荧光鲁棒预处理和耐用的大面积平台。最后,我们对耐久性和成本进行了实际考虑,并展望了用于主动植物健康管理和作物质量保证的下一代现场就绪SERS工具的未来前景。
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引用次数: 0
Electrochemical detection of diclofenac and clindamycin using ZnO nanorods/RGO nanocomposite modified electrode 氧化锌纳米棒/氧化石墨烯纳米复合修饰电极电化学检测双氯芬酸和克林霉素
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA07011B
Gokul Sridharan, Surendar Balu, Raji Atchudan, Chandramohan Govindasamy, Dhanraj Ganapathy, Sandeep Arya and Ashok K. Sundramoorthy

A new electrochemical sensor based on electrochemically reduced graphene oxide (RGO) and zinc oxide (ZnO) nanorods was developed for the determination of the nonsteroidal anti-inflammatory drug (Diclofenac) and antibiotic drug (Clindamycin) for applications in human health monitoring. Graphene oxide (GO) and ZnO nanorods were synthesised by Hummer's and hydrothermal methods, respectively. The ZnO/GO composite (1 : 1 ratio) was prepared using the sonochemical method. As-prepared GO, ZnO, and ZnO/GO nanocomposite materials are characterised by UV-vis spectroscopy, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction analysis (XRD), high-resolution scanning electron microscopy (HR-SEM), Energy dispersive spectroscopy (EDAX), Thermogravimetric analysis (TGA), Zeta potential/Dynamic light scattering (DLS), and Electrochemical impedance spectroscopy (EIS). In addition, the ZnO/GO nanocomposite film-coated electrode was reduced electrochemically to ZnO/RGO. The electrochemical reaction of the ZnO/RGO was investigated by using cyclic voltammetry (CV). The ZnO/RGO/GCE-based electrochemical sensor showed the lowest detection limits for diclofenac (DCF) and clindamycin (CMC) as 0.079 µM and 0.018 µM, respectively. The sensitivity of the sensor was 0.127 µA µM−1 cm−2 for DCF and 0.153 µA µM−1 cm−2 for CMC, and a linear response in the range of 0.5 to 85.0 µM for DCF and 0.05 to 36.50 µM for CMC was observed. The ZnO/RGO/GCE sensor was tested in a real sample of human urine and found a recovery range of 90.0% to 106.0%. Overall, the proposed dual electrochemical sensor can be used in real-world applications.

研制了一种基于电化学还原氧化石墨烯(RGO)和氧化锌(ZnO)纳米棒的新型电化学传感器,用于测定非甾体抗炎药(双氯芬酸)和抗生素药物(克林霉素),用于人体健康监测。采用Hummer法和水热法制备了氧化石墨烯(GO)和氧化锌纳米棒。采用声化学方法制备了1:1比例的ZnO/GO复合材料。采用紫外可见光谱(UV-vis)、傅里叶变换红外光谱(FTIR)、x射线衍射分析(XRD)、高分辨率扫描电镜(HR-SEM)、能量色散光谱(EDAX)、热重分析(TGA)、Zeta电位/动态光散射(DLS)和电化学阻抗谱(EIS)对制备的GO、ZnO和ZnO/GO纳米复合材料进行了表征。此外,将ZnO/GO纳米复合膜包覆电极电化学还原为ZnO/RGO。采用循环伏安法(CV)研究了ZnO/RGO的电化学反应。ZnO/RGO/ gce电化学传感器对双氯芬酸(DCF)和克林霉素(CMC)的最低检出限分别为0.079µM和0.018µM。该传感器对DCF和CMC的灵敏度分别为0.127µAµM−1 cm−2和0.153µAµM−1 cm−2,DCF和CMC在0.5 ~ 85.0µM和0.05 ~ 36.50µM范围内呈线性响应。ZnO/RGO/GCE传感器在真实的人体尿液样本中进行了测试,回收率为90.0% ~ 106.0%。总的来说,所提出的双电化学传感器可以用于实际应用。
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引用次数: 0
Design and synthesis of a novel chiral triptycene-based imine ligand for enantioselective epoxide ring-opening reactions 环氧化合物对映选择性开环反应中新型手性三烯基亚胺配体的设计与合成
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA07454A
Mamta Guleria, Manpreet Kaur, Divya Tagra and Jyoti Agarwal

A novel chiral triptycene-based imine ligand has been designed, synthesized and then characterized using various spectroscopic techniques, including FT-IR, 1H NMR, 13C NMR, and HRMS. It was first coordinated with cobalt to form a cobalt(II) complex, followed by combination with various axial ligands, such as acetate, tosylate, triflate, α,α,α-trifluoro-p-toluate and chloride, to generate the corresponding cobalt(III) complexes. These complexes were further analysed using EDS to confirm the coordination with cobalt. All the triptycene-based cobalt complexes demonstrated high catalytic efficiency towards the ring-opening reaction of epoxides with aniline derivatives, yielding β-amino alcohols in very high yields (up to >99%) with appreciable enantiomeric ratios (up to 81 : 19).

设计、合成了一种新型手性三烯基亚胺配体,并利用FT-IR、1H NMR、13C NMR和HRMS等多种光谱技术对其进行了表征。首先与钴配位形成钴(II)配合物,然后与各种轴向配体,如乙酸酯、甲酰酸酯、三氟酸酯、α、α、α-三氟-对甲苯酸酯和氯化物结合,生成相应的钴(III)配合物。用能谱仪进一步分析了这些配合物与钴的配位。所有的三叶草基钴配合物对环氧化合物与苯胺衍生物的开环反应都表现出很高的催化效率,以非常高的收率(高达99%)和可观的对映体比例(高达81:19)生成β-氨基醇。
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引用次数: 0
Pyrazine-driven dinuclear assembly of dysprosium(iii) β-diketonate complex: a fluxidentate bridging approach toward functional near-white luminescent materials 吡嗪驱动的镝(iii) β-二酮酸配合物的双核组装:通往功能性近白光发光材料的一种助流桥接方法
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA05762K
Vandana Aggarwal, Devender Singh, Sonia Redhu, Shri Bhagwan, Sumit Kumar, Rajender Singh Malik, Parvin Kumar, Jayant Sindhu and Varun Kumar

Three single component Dy(III) complexes featuring β-diketone ligand TTBD (4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione) were studied for their potential as white-light emitters. The complexes include a water-containing species (DyA) and two anhydrous species (DyM and DyD) incorporating the auxiliary bidentate ligand pyrazine (pyz). The coordination geometry and ligand environment, particularly the nuclearity and presence of sensitizing co-ligands, significantly influence the relative intensities of the characteristic Dy(III) yellow 4F9/26H13/2 and blue 4F9/26H15/2 and ligand-based phosphorescence emissions. The introduction of pyrazine enhances energy transfer efficiency, leading to improved Dy(III) emission output. Chromaticity coordinates measured at RT indicate that DyA (0.339, 0.336), DyM (0.404, 0.428) and DyD (0.323, 0.367) emit light close to the ideal white light coordinates (0.333, 0.333) as defined by the CIE system. Corresponding CCT values further classify DyA (5202 K) and DyD (5845 K) as cool white emitters, while DyM (3786 K) lies within the neutral-yellowish range. Emission branching ratio (βR) analysis reveals that the 4F9/26H13/2 transition dominates (>90%), suggesting its suitability for laser amplification applications. In addition to their visible-light emission, the Dy(III) complexes exhibit good thermal stability and semiconducting characteristics, as confirmed by thermogravimetric (TG) and UV-Vis studies, respectively. Collectively, these findings support the potential application of these Dy(III) complexes as efficient, single component emitters for white light emitting devices (WLEDs).

研究了三种以β-二酮配体TTBD(4,4,4-三氟-1-(2-噻吩基)-1,3-丁二酮)为配体的单组分Dy(III)配合物作为白光发射体的潜力。该配合物包括一种含水物质(DyA)和两种含辅助双齿配体吡嗪(pyz)的无水物质(DyM和DyD)。配位几何和配体环境,特别是敏化共配体的核性和存在,显著影响了特征Dy(III)黄色4F9/2→6H13/2和蓝色4F9/2→6H15/2和配体基磷光发射的相对强度。吡嗪的引入提高了能量传递效率,从而改善了Dy(III)的排放输出。在RT下测量的色度坐标表明,DyA(0.339, 0.336)、DyM(0.404, 0.428)和DyD(0.323, 0.367)发出的光接近CIE系统定义的理想白光坐标(0.333,0.333)。相应的CCT值进一步将DyA (5202 K)和DyD (5845 K)划分为冷白色发射体,而DyM (3786 K)则处于中黄色范围。发射分支比(βR)分析表明,4F9/2→6H13/2跃迁占主导地位(>90%),表明其适合激光放大应用。除了可见光发射外,Dy(III)配合物还表现出良好的热稳定性和半导体特性,这分别被热重(TG)和紫外-可见研究证实。总的来说,这些发现支持了这些Dy(III)配合物作为白光发射器件(wled)的高效单组分发射体的潜在应用。
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引用次数: 0
Dual fluorescent phenanthridinones and crinasiadine derivatives by consecutive palladium-catalyzed three-component syntheses 连续钯催化三组分合成双荧光吩噻二酮和新萘噻啶衍生物
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA06934C
Regina Kohlbecher and Thomas J. J. Müller

The sequential concatenation of Buchwald–Hartwig amination, Suzuki coupling, and lactamization in a consecutive palladium-catalyzed three-component synthesis provides direct access to functionalized N-arylsubstituted phenanthridinones and alkaloid-analogous crinasiadines starting from simple, readily available ortho-bromoanilines. A modified reaction sequence, consisting of Suzuki coupling, amide bond formation (lactamization), and subsequent alkylation at the amide nitrogen, provides N-alkylsubstituted phenanthridinones and crinasiadines, including two natural products, which are known for their cytotoxic activity against various cancer cell lines. A comprehensive investigation of the photophysical properties reveals dual emission of the N-aryl substituted derivatives, characterized by locally excited states (LE band) and intramolecular charge transfer states (CT band). Quantum chemical calculations rationalize the dual emission and suggest that the LE band derives from the pseudo-N-intra conformation, whereas the CT band arises from the pseudo-N-extra conformation in the excited state.

在一个连续的钯催化的三组分合成中,Buchwald-Hartwig胺化、Suzuki偶联和内酰胺化的顺序连接提供了从简单的、容易获得的邻溴苯胺开始直接获得功能化的n -芳基取代的菲并啶酮和类似生物碱的长春苷。一个由Suzuki偶联、酰胺键形成(内酰胺化)和随后的酰胺氮烷基化组成的修饰反应序列,提供了n -烷基取代的phenanthridinones和crinasiadines,包括两种天然产物,以其对各种癌细胞的细胞毒性活性而闻名。对n -芳基取代衍生物的光物理性质进行了全面的研究,发现其具有局部激发态(LE带)和分子内电荷转移态(CT带)的双重发射特征。量子化学计算合理化了双发射,并表明LE波段来自于激发态的伪n -内构象,而CT波段来自于激发态的伪n -外构象。
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引用次数: 0
First-principles investigation of structural, elastic, electronic, thermodynamic, and optical properties of KBi3 for optoelectronic applications 光电应用中KBi3的结构、弹性、电子、热力学和光学性质的第一性原理研究
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-10 DOI: 10.1039/D5RA07125A
M. M. Rabbi and Mst. A. Khatun

KBi3, a recently explored non-layered cubic compound, offers a distinctive platform beyond conventional van der Waals-type materials due to its intriguing physical characteristics. In this study, we conduct a comprehensive first-principles density functional theory (DFT) investigation of its structural, elastic, electronic, thermodynamic, and optical properties to establish its potential for optoelectronic applications. The computed elastic constants satisfy Born stability criteria, and complementary mechanical indicators—including Pugh's ratio, Poisson's ratio, and Cauchy pressure—confirm the ductile and mechanically stable nature of KBi3. The electronic band structure and density of states demonstrate metallic behavior with finite states at the Fermi level, accompanied by anisotropic energy dispersion that reflects variation in carrier effective mass along different crystallographic directions. Thermodynamic analysis within the quasi-harmonic Debye model predicts a relatively low Debye temperature, moderate melting point, and reduced lattice thermal conductivity, suggesting limited heat transport. Meanwhile, the optical spectra reveal pronounced reflectivity in the infrared region, a high refractive index, and strong absorption spanning the visible-ultraviolet range, underscoring the compound's metallic character and multifunctional optical response. These findings provide the first detailed theoretical framework for KBi3 and highlight its promise as a candidate material for advanced optoelectronic device technologies.

KBi3是最近开发的一种非层状立方化合物,由于其有趣的物理特性,它提供了一个独特的平台,超越了传统的范德华类型材料。在这项研究中,我们对其结构、弹性、电子、热力学和光学性质进行了全面的第一性原理密度泛函理论(DFT)研究,以确定其光电子应用的潜力。计算得到的弹性常数满足Born稳定性准则,补充力学指标(包括Pugh比、泊松比和柯西压力)证实了KBi3的延展性和力学稳定性。电子能带结构和态密度在费米能级上表现出有限态的金属行为,伴随着反映载流子有效质量沿不同晶体学方向变化的各向异性能量色散。准调和Debye模型的热力学分析预测了相对较低的Debye温度、适中的熔点和降低的晶格导热系数,表明热传递有限。同时,光谱显示出明显的红外反射率,高折射率,强吸收跨越可见-紫外范围,突出了化合物的金属特性和多功能光学响应。这些发现为KBi3提供了第一个详细的理论框架,并突出了其作为先进光电器件技术候选材料的前景。
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引用次数: 0
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