Single crystals of (CH3NH3)3(SbCl5)·Cl were synthesized via slow evaporation. X-ray diffraction revealed a monoclinic structure (space group P21/m) with lattice parameters a = 13.0073 Å, b = 8.0388 Å, c = 15.1149 Å, and β = 95.669°. Optical studies indicated a direct band gap of 2.34 eV. Photoluminescence studies showed a broad emission centered at 600–610 nm with a full width at half-maximum of 100–150 nm, suggesting self-trapped excitons. Impedance spectroscopy from 313 to 363 K and 0.1 to 106 Hz showed that the direct current conductivity increased from 5.26 × 10−7 Ω−1 cm−1 at 313 K to 7.20 × 10−5 Ω−1 cm−1 at 363 K, following Arrhenius behavior with an activation energy of 0.27 eV. Relaxation frequency exhibited thermally activated behavior with an activation energy of 0.49 eV. Alternating current conductivity obeyed Jonscher's universal power law, with the exponent ranging from 0.53 to 0.76 and increasing with temperature. Charge transport was governed by non-overlapping small polaron tunneling. The temperature evolution of the imaginary modulus peak revealed a stretching exponent varying between 0.47 and 0.48, confirming a thermally activated non-Debye relaxation mechanism. A correlation between the ionic conductivity and crystallographic channels along the 101 direction was established, highlighting the potential for fabricating optoelectronic and ionic devices.

Gold nanorods (Au NRs) hold great potential for photothermal therapy (PTT) of cervical cancer, but their clinical application is hindered by suboptimal absorbance in the second near-infrared (900–1700 nm, NIR-II) spectral window, synthetic heterogeneity, and cytotoxic surfactant residues. To overcome these limitations, we combined computational design with experimental synthesis and developed novel type of NIR-II-optimized Au NRs. Finite-difference time-domain simulations predicted that Au NRs exhibited 88 nm of length and 13 nm of diameter with a strong localized surface plasmon resonance (LSPR) peak at 1058 nm, enabling deep tissue penetration in the NIR-II spectral region. Experimentally, we synthesized highly uniform Au NRs@PEG nanoparticles (NPs) via a seed-growth method, achieving a 1026 nm absorption peak while replacing toxic cetyltrimethylammonium bromide (CTAB) with biocompatible polyethylene glycol (SH-PEG-5000). The Au NRs@PEG demonstrated exceptional photothermal conversion efficiency of 60.89%, excellent tumor accumulation, and minimal systemic toxicity. In vivo studies confirm effective tumor suppression of 93.5% under NIR-II light excitation, with the stability for repeated treatment cycles. In this work, we introduce a versatile paradigm for designing high-performance, clinically viable photothermal agents by means of rational optical engineering and surface modification.

This study presents the green synthesis of TiO2/Ag@Eucalyptus globulus Labill (TiAgxPE) nanocomposites and their integration into chitosan (CS) active packaging films. Distinct from conventional chemically synthesized TiO2/Ag and those utilizing standard plant extracts, the Eucalyptus extract provides unique phytochemicals that act as highly efficient reducing agents while imparting a synergistic capping layer. XRD analysis results confirmed nano TiO2 formed in the anatase phase, with crystallite sizes increasing from 12.77 nm (TiPE) to 14.88 nm (TiAg0.33PE). UV-vis DRS revealed a narrowed bandgap induced by Ag surface plasmon resonance, while PL peaks at 510–520 nm indicated significantly suppressed electron–hole recombination. HR-TEM images and EDX mapping showed uniformly dispersed face-centered cubic Ag nanoparticles on porous TiO2. Consequently, the TiAg0.33PE nanocomposite exhibited superior photocatalysis, nearly fully degrading RGB dye in 30 minutes at pH 4. Mechanistic studies revealed that superoxide radicals and photogenerated holes dominated the degradation process, facilitated by efficient unidirectional charge separation at the Ag–TiO2 Schottky barrier. Furthermore, the TiAg1PE nanoparticles exhibited broad-spectrum antibacterial activity, effectively inhibiting E. coli, S. aureus, B. cereus, and P. stutzeri B27, yielding maximum inhibition zones of 12 mm. Incorporating these nanoparticles into CS films reduced the water vapor transmission rate by creating a tortuous diffusion path. Although mechanical flexibility slightly decreased, the CS + TiAg1PE film retained excellent bactericidal efficacy. Over a 9-day storage period, the CS + TiAg1PE formulation reduced moisture loss and microbial decay, limiting weight loss to 15% and confining decay incidence to 5%. Ultimately, these findings underscore the potential of the green synthesized TiAgxPE nanocomposites as a dual-functional platform for photocatalytic wastewater treatment and postharvest shelf-life extension of fresh agricultural produce.

Multiple methods are available to measure organic and inorganic structures in an aqueous environment. These techniques though are mainly used for measuring and modelling the global structures of species in solution, molecules, polymers, biological compounds, and individual structure factors, not surfaces. Since surface structure and composition are directly responsible for a materials point of zero charge it is the ideal property for determining its global structure and composition. Multiple metal-oxides and -hydroxides in an aqueous environment, under varying conditions are also subject to changes in their surface structure and composition. Therefore, this work focuses solely on modelling the global surface structure of simple and complex metal-oxides and –hydroxides in an aqueous environment at their solid/liquid interface, as there are no other methods currently available for this task. The model developed for this work was obtained by augmenting a model originally used for predicting the point of zero charge for both simple and complex metal-oxides and –hydroxides using only their structure factors. To adapt the original model, it was necessary to determine not only each materials set of structure factors but also its surface properties (i.e. bond ionic content). The method then developed required a determination of each of the possible stable surface crystal structures at its point of zero charge (pH). Each of these structures was then placed in the model to determine which global structure converged to its experimental point of zero charge.

Carbofuran and Malathion are widely used pesticides that pose serious environmental and health risks due to their persistence and high toxicity. In this study, a novel Zr/H3Imdc/PVA nanofibrous composite was synthesized via microwave-assisted MOF formation followed by electrospinning and evaluated for simultaneous pesticide adsorption and antimicrobial activity. Characterization confirmed successful composite formation, with a high specific surface area and uniform nanofibrous morphology enriched with oxygen- and nitrogen-containing functional groups. The Zr/H3Imdc-MOF exhibited a high specific surface area of 1560 m2 g−1, which increased to 1755 m2 g−1 upon incorporation into the PVA nanofibrous matrix, indicating preserved porosity and enhanced accessibility of active sites. Adsorption experiments showed maximum removal efficiencies of 94.9% for Malathion and 91% for Carbofuran using 0.04 g L−1 adsorbent at neutral pH and 50 °C, with optimal contact times of 90 and 120 minutes, respectively, for an initial concentration of 400 mg L−1. The high adsorption is attributed to the combined effect of Zr active sites, imidazole functional groups, and the nanofibrous PVA structure. Additionally, the composite exhibited notable antibacterial activity against five pathogenic aquatic bacterial strains, likely due to zirconium species, imidazole moieties, and enhanced surface interactions. These results demonstrate that the Zr/H3Imdc/PVA nanofiber composite is a multifunctional material with promising potential for water purification, providing both pesticide removal and microbial control.

The development of effective cholinesterase inhibitors remains a key strategy for the symptomatic management of Alzheimer's disease (AD); however, the identification of structurally versatile scaffolds capable of dual AChE/BChE inhibition remains limited. In this context, coumarin–sulfonate hybrids offer a promising framework for exploring structure–activity relationships due to their tunable electronic and steric properties. In the present study, a series of nine coumarin–sulfonate derivatives (1–9) were synthesized via a two-step procedure and evaluated for their inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) using Ellman's assay. Among the tested compounds, derivative 3 (2,4,6-trimethylphenyl sulfonate) exhibited the highest inhibitory activity with IC50 values of 6.476 nM for AChE and 11.948 nM for BChE, indicating potent dual inhibition. Compound 2 also showed strong dual activity, whereas compound 5 displayed relatively higher selectivity toward BChE. Structure–activity relationship (SAR) analysis revealed that both electronic properties and steric bulk of the aryl sulfonate substituents significantly influenced enzyme inhibition. In addition, computational studies were performed to provide qualitative insights into ligand–enzyme interactions, supporting the experimentally observed activity trends. Overall, the results highlight coumarin–sulfonate derivatives as promising scaffolds for cholinesterase inhibition and provide a basis for further structural optimization toward AD-related targets.

Metal–organic frameworks (MOFs) show great potential in bioimaging and cancer therapy owing to their tunable structures and unique photophysical properties. Here, based on the modulation of reactant loads and autoclave loading level, two Zn(ii)-containing MOFs with the formula C22H18N4O6Zn (1) and C22H18N4O6Zn (2) are synthesized with 2,5-dihydroxyterephthalic acid (DHTA) and 1,4-bis((1H-imidazol-1-yl)methyl)benzene (bix) ligands. Structurally, 1 forms a 3D supramolecular network constructed by π–π stacking between 2D layers, while 2 is indicative of an interpenetrated 3D framework, where the Zn(ii) center exhibits a more ideal tetrahedral coordination geometry. In ultrapure water, both compounds exhibit intense green fluorescence, originating from ligand-centered charge-transfer transitions, with compound 2 demonstrating superior photochemical properties (Em1 = 530 nm and Em2 = 522 nm). Compound 2 possesses a markedly higher fluorescence quantum yield (Φ = 13.78%) compared to compound 1 (Φ = 6.02%), and the average lifetimes for 1 and 2 are 0.83 and 0.98 µs, respectively. Moreover, both MOFs maintain robust fluorescence stability against diverse biological cations and anions, with 2 showing relatively high emission intensity across all ionic conditions. Biologically, 1 exhibits potent cytotoxicity against HeLa cells via co-activating apoptosis, ferroptosis, endoplasmic reticulum stress, and autophagy, while 2 is highly biocompatible with HeLa cells and exhibits cell-type-adaptive subcellular localization, enabling the clear imaging of the HeLa, SH-SY5Y, and A549 cells. Notably, both compounds show concentration-dependent dual functionality in the SH-SY5Y cells: low concentrations enable fluorescence imaging, while high concentrations inhibit cell proliferation. The structure–function relationship is also explored.

The sugar industry faces significant challenges in achieving high purity and maximizing yield during production, particularly in the crucial clarification stage. Effective clarifying agents are essential for this process. Activated carbon has emerged as a highly suitable adsorbent for removing impurities from sugarcane juice, due to its strong adsorption capacity. This study focuses on preparing nano activated carbon (NAC) derived from mixed fruit peels for clarifying sugarcane juice. Using Design-Expert software, we optimized the experimental parameters for NAC production, determining the optimal conditions: carbonization at 410 °C for 100 min with an acid impregnation ratio of 1. Under these conditions, the resulting NAC achieved a yield of 74.86%, a fixed carbon content of 89.25 ± 0.38%, and a specific surface area of 650.87 ± 0.26 m2 g-1. Characterization by X-ray diffraction and scanning electron microscopy revealed that the NAC had an average particle size of 24.46 nm, with a predominant particle size distribution between 20 and 30 nm. The optimization of NAC for cane juice clarification yielded impressive results under optimal conditions: a NAC dose of 0.01%, pH of 4, temperature of 90 °C, duration of 20 min, and agitation speed of 100 rpm, resulting in a turbidity reduction to 1760.6 NTU, a settling rate of 0.09 cm min-1, a mud volume of 6.66 mL per 100 mL, and a color removal efficiency of 97.4%. Additionally, we examined the physicochemical properties of the NAC, the juice posttreatment, and the final sugar product. The findings demonstrate that NAC synthesized from mixed fruit peels exhibits a high carbon yield and a high specific surface area, highlighting its potential as an effective biosorption material. The synthesized NAC demonstrated excellent clarification efficiency, making it an advantageous clarifying agent for sugarcane juice processing and sulfur-free sugar production. This research has significant implications for waste management, particularly in reducing landfill pollution, while also contributing to the development of value-added products that enhance bioresource management.

Traditional hydrogels fail to meet the stringent requirements of flexible electronics and biomedical engineering due to their inherent performance limitations. Herein, graphene oxide (GO) was synthesized via the Hummers' method, and nanoconfinement-enabled GO nanocomposite hydrogels were fabricated by incorporating GO into a borate ester crosslinking network. Dynamic borate bonds synergistically interact with the surface functional groups of GO to enhance the mechanical properties of the hydrogels, while the lamellar structure of GO effectively disperses stress and suppresses crack propagation. The as-fabricated hydrogel exhibits remarkable tensile strength (161 kPa), elongation at break (938%), high self-healing efficiency (89.1% for strength and 83.1% for strain), and superior fatigue resistance (recovery rate >90% after cyclic tensile and compressive tests). The hydrogel-based sensor demonstrates tunable gauge factors (1.7 within the 0-250% strain range and 5.3 within the 250-300% strain range), a rapid response time (240 ms), and stable cyclic performance (1000 consecutive cycles at 150% strain). This sensor can precisely monitor various human movements, including joint motion, finger bending, and vocal cord activity, thereby providing a promising platform for real-time intelligent personal health monitoring.

Unsymmetrical dimethylhydrazine (UDMH) is difficult to efficiently degrade and mineralize using traditional wastewater treatment processes, leading to the accumulation of toxic nitrogenous intermediates. In this study, a microwave-assisted catalytic degradation system based on manganese oxides was developed for effective UDMH treatment. Experiments were integrated with DFT calculations to systematically compare the structure–activity relationships of MnO2 and Mn2O3. DFT calculations show that the metallic character of Mn2O3 affords high electron mobility that favors rapid reduction of intermediates, whereas semiconducting MnO2 exhibits superior overall catalytic performance; the latter's lower oxygen-vacancy formation energy (2.10 eV vs. 2.41 eV) markedly decreases the barrier for the *OH → *O → *OOH sequence, intensifying oxidative pathways. DFT results, corroborated by XPS and XRD analyses, reveal that both oxides generate ˙OH via dynamic Mn4+/Mn3+/Mn2+ redox cycling and surface hydroxyl enrichment. However, MnO2, exhibiting higher surface ˙OH density and lower UDMH adsorption energy, leverages microwave-induced hot spots to sustain ˙OH production, achieving >90% COD removal. Mn2O3 suffers from structural deactivation that constrains long-term stability. The microwave-enhanced mechanism of Mn-based catalysis was elucidated by the three-scale analysis—electronic structure, surface adsorption and catalytic reaction. This study provides a theoretical basis for the design of manganese-based catalysts and supports their applications in the microwave-assisted treatment of nitrogen-containing wastewater.