The Royal Society of Chemistry最新文献

This study explores the mechanical, optical, and thermoelectric properties of α-BaSnS₃ and β-BaSnS₃ through first-principles calculations. The mechanical analysis reveals that both structures exhibit ductile behaviour. Furthermore, phonon dispersion calculations at 0 K show no imaginary frequencies, confirming their dynamical stability. The electronic structure analysis identifies both compounds as indirect bandgap semiconductors, with a bandgap of 1.63 eV for α-BaSnS₃ and 1.12 eV for β-BaSnS₃. Optical property analysis indicates that both compounds exhibit high absorption coefficients, reaching up to ∼10⁶ cm⁻¹ in the ultraviolet region and approximately ∼10⁵ cm⁻¹ in the visible spectrum, demonstrating their potential for optoelectronic applications. To explore the thermal transport properties, we calculated the lattice thermal conductivity using particle-like and wave-like transport channels. At 300 K, α-BaSnS₃ exhibits an average k_p of 1.030 W m⁻¹ K⁻¹ and k_c of 0.112 W m⁻¹ K⁻¹, whereas β-BaSnS₃ exhibits average values of 0.128 W m⁻¹ K⁻¹ for k_p and 0.179 W m⁻¹ K⁻¹ for k_c. This reduction in β-BaSnS₃ is primarily attributed to its pronounced anharmonicity and extremely short phonon lifetimes, which predominantly range from 0.1 to 1 ps. In terms of thermoelectric performance, α-BaSnS₃ achieves a ZT value of 1.05 at 600 K, while β-BaSnS₃ achieves an even higher ZT value of 1.06 under specific doping conditions. These results highlight the potential of the two phases of BaSnS₃ for applications in thermoelectric and optoelectronic technologies.

Alkynes are central in crafting pharmaceuticals, agrochemicals, and materials owing to their reactivity and linear geometry. This review unveils cutting-edge advancements in the stereo-divergent functionalization of alkynes, transforming them into invaluable tools for synthesizing stereochemically defined alkenes and alkanes. The review highlights ground-breaking methodologies that achieve exceptional E- and Z-selectivity using innovative catalysts like cobalt, nickel, and palladium through hydrogenation, hydroboration, and hydrosilylation. Recent breakthroughs such as dual-catalytic systems and energy transfer catalysis enable unprecedented stereocontrol. Sustainable strategies including water as a hydrogen source and recyclable catalysts align with green chemistry principles, paving the way for eco-friendly synthesis. This synthesis of cutting-edge techniques and their applications inspire new avenues in synthetic chemistry, offering transformative tools for creating complex molecular architectures with precision and sustainability.

α-Chlorophenylacetic acids are synthons with great potential but are limited by the lack of a simple and generalizable method for their preparation from readily available precursors. Therefore, relying on the commercial availability of phenyl acetic acid and a series of para-substituted phenylacetic acids, we explored the practicability of their direct α-selective chlorination without the competing electrophilic aromatic chlorination. Indeed, treatment of these substrates with catalytic PCl₃ and a slight excess of trichloroisocyanuric acid (TCCA) under solvent-free conditions rapidly provided the desired products in high yields with the only condition being that substituents that strongly activate electrophilic aromatic substitution were absent. An efficient preparative method for α-chlorinate phenylacetic acid and its analogues bearing electron-withdrawing or weakly electron-donating para-substituents, such as NO₂, CN, CF₃, COOMe, halogen, and alkyl, was thus developed, making these synthetic intermediates more accessible and exploitable.

This study reports the synthesis and corrosion inhibition evaluation of two imidazo[1,2-a]pyrimidine-Schiff base derivatives (IPY 1 and IPY 2) for mild steel (MS) in 1.0 M HCl solution. Using weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), both compounds demonstrated excellent inhibition efficiencies, 96.10% for IPY 2 and 94.22% for IPY 2, at 10⁻³ M and 298 K. The effects of temperature and immersion time were also investigated, revealing stable performance over extended exposure. Thermodynamic analysis showed that both compounds followed the Langmuir adsorption isotherm, with high adsorption equilibrium constants (K_ads = 1.39 × 10⁵ M⁻¹ for IPY 2 and 1.48 × 10⁵ M⁻¹ for IPY 2) and negative free energy values (ΔG_ads° = −39.29 and −39.44 kJ mol⁻¹), indicative of spontaneous, mixed-mode adsorption. Surface characterization via Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), FT-IR, UV-visible spectroscopy, and contact angle measurements confirmed the formation of a compact, hydrophobic protective layer on the steel surface. The inhibition mechanism was further elucidated through Density Functional Theory (DFT), Monte Carlo (MC), and Molecular Dynamics (MD) simulations, which supported the strong interaction between the inhibitor molecules and the MS surface. Additionally, in silico toxicity assessments revealed low bioaccumulation potential, good biodegradability, and acceptable safety profiles, supporting the environmental compatibility of these compounds. Together, the integration of experimental, theoretical, and toxicological analyses highlights IPY 1 and IPY 2 as efficient, stable, and eco-friendly corrosion inhibitors with strong potential for sustainable industrial applications.

Polymers have the distinctive qualities of being lightweight, flexible, and inexpensive and possessing good mechanical qualities. Consequently, these materials are employed in a wide range of applications, including lithium-ion batteries (LiBs). Interestingly, a variety of thin film materials can be deposited onto polymer substrates using the atomic layer deposition (ALD) technique. This is because the surface of many polymers has abundant reactive sites that are essential for the initial growth of ALD, such as functional hydroxyl –OH groups and –CO polar groups, aiding the smooth growth of ALD materials. Moreover, the diffusion growth mechanism, which is initiated by the nucleation and infiltration of precursors, can enable the initial growth of ALD materials even if the polymers lack these reactive polar groups. As polymers are composed of several chains, they have microporous characteristics, forming voids between the polymer chains. Because of these characteristics, polymers are considered ideal material substrates for investigating the promising future of the widely used ALD technique. The combination of polymer materials and the ALD method is becoming increasingly important in the advancements of high-performance LiBs. This review focuses on the present understanding of the role of polymer materials in the ALD technique for the fabrication of lithium-ion batteries.

We report a quantitative method for the real-time evaluation of photoresist performance that integrates laser irradiation with quartz crystal microbalance (QCM) sensing technology. The results obtained for the model photoresist AZ1518 correlated with the traditionally obtained ones. Furthermore, the system revealed viscoelastic transitions and shear stress evolution during photoreactions.

Functional porous superconducting sponges, consisting of YBa₂Cu₃O_6+δ (YBCO) and Bi₂Sr₂CaCu₂O_8+δ (BSCCO), were created by biotemplating with natural sea sponges. Naturally occurring calcium in the spongin fibers was utilized to dope YBCO and to form BSCCO without adding any external calcium source. The sample morphology was confirmed with scanning electron microscopy, and the sample composition was confirmed with energy-dispersive X-ray spectroscopy, powder electron diffraction and high-resolution transmission electron microscopy. The YBCO sponge exhibited a critical temperature (T_c) of approximately 70 K, and the BSCCO sponge showed a T_c of 77 K. This proof-of-concept study demonstrates the feasibility of using sea sponges as a greener, more sustainable template for superconductor synthesis.

This work focused on the biosynthesis of Ag/CeO₂ and CuO/CeO₂ nanocomposites (NCs) using Curcuma longa extract. The nanocomposites were efficiently characterized using different techniques such as FTIR, UV-visible spectroscopy, zeta potential, DLS, TEM, SEM, EDX, and XRD analyses. The C. longa extract provided high phenolic and flavonoid contents, while demonstrating strong antioxidant action at IC₅₀ = 0.042 mg mL⁻¹. In particular, both nanocomposites exhibited privileged antifungal activity against Macrophomina phaseolina with superiority to CuO/CeO₂ (MIC = 29 µg mL⁻¹) over Ag/CeO₂ (MIC = 49 µg mL⁻¹). TEM analyses confirmed the adverse effect of nanocomposites on the fungal cell wall. The CuO/CeO₂ structure led to mitochondrial and cytoplasmic damage in MCF-7 cells (IC₅₀ = 0.5071 µg mL⁻¹) according to cytotoxicity tests; however, the Ag/CeO₂ NC resulted in significant nuclear damage and an increased occurrence of autophagy events. The nanocomposites showed cytotoxic properties by causing oxidative stress, leading to damage of the genomic material and defects in cell structure, suggesting potential therapeutic applications.

Sotalol is an antiarrhythmic drug with a narrow therapeutic index and potential adverse effects, including hypotension and heart block, requiring continuous and precise blood-level monitoring. In this study, an innovative optical sensor was developed using silver nanoparticle (AgNP)-functionalized parafilm (PF)- and poly methyl methacrylate (PMMA) for the trace-level detection of sotalol in human blood plasma. The detection was performed using CMYK-based colorimetric digital image analysis via the Color Picker software app, achieving a low limit of quantification of 1 μM and a linear range of 0.001 to 20 mM. The selectivity of the sensor was also validated in the presence of potentially interfering cardiovascular drugs. Nanoparticle characterization revealed a shift in zeta potential (Z_p) from −14.5 to −6.16 mV, confirming a strong interaction between sotalol and AgNPs, as the optical probe. The sensor offers an innovative, cost-effective, portable, and rapid (5-min analysis time) approach for detecting sotalol in blood plasma. This sensor holds significant potential for point-of-care diagnostics and on-site drug monitoring, providing a reliable alternative to conventional, lab-dependent analytical methods for therapeutic drug monitoring.

The development of flexible and wearable patches made from biocompatible materials for the molecular fingerprinting of body fluids is an emerging area of research in the field of healthcare devices. Herein, a surface-enhanced Raman scattering sensor was designed and developed using a two-layer paper-based substrate: the first layer was mixed with polydimethylsiloxane and oleic acid for skin adhesion, and the second layer comprised a filter paper with in situ reduced nanoparticles for Raman signal enhancement of sweat components. The design of the patch avoids the direct exposure of nanoparticles and the excitation laser to the skin. The volume ratio of polydimethylsiloxane to oleic acid in the adhesive mixture was optimized for maximum adhesion to various substrates with oil residue. The plasmonic paper employed here exhibited excellent limits of detection of 55.9 μM and 47.8 μM for the sweat components urea and lactate, respectively. By utilizing the skin-adhesive patch, the multiplexed detection of urea and lactate could be achieved directly from sweat using surface-enhanced Raman spectroscopy. The developed SERS patch can be potentially utilized as a wearable healthcare sensor for the molecular fingerprinting of body fluids and opens avenues for the development of such sensors in the field of wearable personalized healthcare devices.