Triazole containing compounds are very important due to their vast utility in medicinal, pharmaceutical, industrial, catalytic and agro-medicinal field. The Schiff base ligands incorporating triazole moiety and their derived metal complexes are of great interest due to their bonding beauties, structural diversities and easiness to prepare. The wide range of biological activities has created huge research interest in these compounds.

Triazole derived Schiff base ligand, 5-methyl-4-[(E)-(phenylmethylidene) amino]-4H-1,2,4-triazole-3-thiol (HL) and its metal complex with Cd(II) and Hg(II) was prepared in solid state. Green solvent free method was also applied for synthesis of ligand. The prepared compounds were characterized by elemental analysis, Infrared spectroscopy, NMR spectroscopy, magnetic moment & electrical conductivity data and Scanning electron microscopy analysis.

The ligand (HL) is potentially N,S donor molecule. The elemental analysis suggest that complexes have composition [M(L)₂] where M= Metal and L=Deprotonated ligand. The electrical conductivity values suggests that compounds are non-electrolytes. The metal complexes are diamagnetic in nature. The proton NMR spectra of ligand and its Hg(II) complex in DMSO-D6 indicated that ligand exists in thiol form and deprotonation of ligand is observed in Hg(II) complex. The infrared spectra of complexes clearly indicate that ligand is bidentate, donating to metal through aldimine N-atom and deprotonated thiol group. The SEM analysis was utilized to study the morphology and topography of the prepared compounds.

The schiff base ligand (HL) and its metal complexes with Cd(II) and Hg(II) ions were prepared and characterized using elemental and various spectral techniques. SEM analysis was used to describe the morphology of compounds. The complexes are neutral with composition [M(L)₂]. The NMR and IR spectra confirmed the formation of ligand and revealed that ligand is bidentate chelating molecule donating from aldimine N-atom and thiol group S-atom.

Background: One of the possible solutions to the world’s rapidly increasing energy demand is the development of new photovoltaic devices and photoelectrochemical cells with improved light absorption. This requires developing new semiconductor materials with an appropriate band gap that can absorb a large part of the solar spectrum while being stable in both ambient and aqueous environments. Methods: Here, we showed the computational identification of relevant fully inorganic ternary perovskite materials based on electronic structure calculations. Our first-principles calculations were based on DFT as implemented in the VASP program. The identification was based on an efficient and reliable way of calculating semiconductor band gaps. Result: We found that these materials are suitable for solar cell purposes, since their optical band gap ranges from 1.54 to 2.33 eV according to the computational calculation and from 1.42 to 1.93 eV according to the experimentally determined result, which is similar to the CH₃NH₃PbI₃ hybrid perovskites. Conclusions: The outcome of the identification includes new ABX₃-type materials, i.e., CuPbI₃, CuPbBr₃, CuPbCl₃ and families of AgPbX₃, which warrant further experimental investigations. These materials are not sensitive to moisture, temperature and air and are hence expected to form stable solar cells. Cu and Ag cations are involved in the band structure, narrowing the bandgap, which will lead to high-efficiency solar cells with low loss power conversion efficiency owing to the involvement of the 4s orbital. The Cu 4s is a partially filled orbital creating a partially filled valence band owing to the 4s¹3d¹⁰ electron configuration, which is absolutely crucial for metallic behavior in CuPbX₃ materials. Since it ensures that there are unoccupied energy levels at an infinitesimally small energy above the highest occupied level, solar cell devices made of these semiconductors are less affected by defects and have efficient charge transfer. In addition to this, defect passivation strategies are highly useful in constructing solar cells.

Cerium dioxide nanoparticles exhibit antioxidant properties by neutralizing free radicals and ROS [1]. In the process of laser ablation, it is possible to obtain cerium dioxide nanoparticles with surface structural defects that determine their antioxidant properties [2]. However, since the ablation method produces particles in a wide size range, it is of interest to separate nanodispersed solutions of ablated cerium dioxide particles into narrow-sized groups to study the dependence of the antioxidant properties of nanoparticles on their sizes.

Seven samples of nanodispersed aqueous solutions of cerium dioxide particles with different average sizes were obtained by sequential centrifugation. The average sizes of homogeneous spheres of ablated cerium dioxide nanoparticles in solutions were determined using SAXS. The efficiency of their antioxidant properties in the process of photocatalytic degradation of methylene blue in the presence of TiO₂ photocatalyst particles was determined using spectrophotometry.

For the solution samples, the average size of the homogeneous sphere varied from 30±0.5 nm to 41±0.5 nm. The results of the experiments showed that the samples with the smallest sizes exhibit pronounced antioxidant properties. This is due to the high concentration of structural defects on the surface of the nanoparticles and the large area of their specific surface. With an increase in the particle size, antioxidant activity was also observed, but to a lesser extent, which is due to the high crystallinity of the particles and a decrease in the width of the forbidden zone.

Thus, in this work, the production of systems of nanodispersed solutions of ablated cerium dioxide nanoparticles with a narrow-size distribution, characterized by different average sizes, is demonstrated. The influence of the size factor on the antioxidant properties of ablated cerium dioxide nanoparticles in a photocatalytic reaction is studied.

Introduction Thin-layer chromatography (TLC) is a useful tool that enables the separation of the components of a mixture for qualitative and quantitative analysis. The aim of this study was to find the conditions for separation of four immunosuppressants, such as everolimus, zotarolimus, tacrolimus and temsirolimus.

Methods TLC was performed on 10 x10 cm plates precoated with silica gel 60F₂₅₄, silica gel 60 with kieselguhr 254 and silica gel RP-18F₂₅₄. Five microliters of ethanol solution (1 µg/µL) of each drug was applied to the plate using micropipettes. The chromatograms were developed by using mobile phases composed of toluene/acetonitrile/acetic acid (6:4:0.1 v/v/v; F1), chloroform/toluene/methanol/glacial acetic acid (4:4:2:0.1 v/v/v/v; F2), propan-2-ol/water (4:1 v/v; F3), acetonitrile/methanol/propan-2-ol (4:3:3 v/v/v; F4), ethanol/water (4:1 v/v; F5), acetonitrile/water (4:1 v/v; F6) and methanol/water/formic acid (36:14:0.1 v/v/v; F7). Chromatograms showing spots with a diameter of 5-7 mm were visualized at 254 nm.

Results TLC analyses showed the influence of the applied mobile and stationary phases on the values of the retardation factor (R_f) and separation parameters of the pairs of examined compounds. The highest R_f values (close to 0.99) for studied compounds, not allowed for their separation were obtained with phase F7 and RP18F254 plates. The optimization of separation conditions indicates that the best separation was achieved with the mobile phase F4 and RP18F₂₅₄ plates. Under these conditions, the highest separation factors for the three studied pairs, namely ΔR_f: 0.06-0.25; R_S: 1.08-1.36, a: 1.37-8.14 and R_f^α: 1.08-3.00, were obtained.

Conclusions The optimized TLC conditions consisting of mobile phase F4 and RP18F₂₅₄ plates may be applicable to the quality control of drugs under study. The developed method is fast and economic. It allows for the analysis of four tested compounds simultaneously.

Sustainable construction materials are developed using alternative cementitious materials. Concrete durability is aligned with the longevity of structures, especially when exposed to aggressive environments. This study explores the effects of the partial replacement of cement with supplementary cementitious materials (SCMs) like silica fume (SF), metakaolin (MK), and fly ash (FA) on the durability and strength of concrete exposed to nitric acid solution. Concrete cubes were developed with varying percentages of SF, MK, and FA, and were subjected to water curing. The developed samples were exposed to nitric acid to assess the performance of the material against harsh environments. This study includes a performance analysis of mechanical properties through compressive strength tests, rebound hammer tests, and durability assessments using the volume of permeable voids (VPV) and mass loss measurements. The results indicate that the inclusion of SCMs significantly enhances the resistance of concrete to nitric acid attack, reducing both mass loss and strength degradation. Optimal performance was observed with 10% SF showing 52.22 MPa strength, which provided superior durability and maintained structural integrity under acidic conditions. This study has been conducted to developed concrete materials for industrial plants, wastewater treatment plants, and infrastructures exposed to chemically challenging environments like acidic rain and aggressive chemical exposure. This study is aligned with the achievement of sustainable goals regarding innovation for industry and the sustainable development of cities and communities.

Background: Nanaocrystalline zinc oxide (ZnO NP) with a tunable morphology has been synthesised by means of a novel sol–gel method, and exhibits enhanced photophysical properties, high cytotoxicity, antibacterial, abated toxicity, and significant excitation energy. The presence of unreacted metabolites like carbohydrates, flavonoids, and gallic acid in the filtrate of the aqueous leaf extract of Psidium guajava (P) and Azadirachta indica (A) leaf aids in the green synthesis of ZnO NPs.

Methods: In the initial step, a 40 mL aqueous leaf extract from two plants is combined with 460 mL of 4.36 M zinc acetate and heated at 80 °C while stirring. A reddish-brown precipitate forms and is filtered, allowing the remaining filtrate to be used for the chemo-green synthesis of ZnO NPs. Then, 20 mL of 1 M NaOH is separately added dropwise in 480 mL of the filtrate of P plants and A plants, with constant stirring for 20 minutes at room temperature and then stirring at 80 °C for 6 hours. The resulting ZnO NPs are filtered, washed with ethanol, subjected to calcination at 4500C for 2 hours and characterised by XRD, DRS, and Zeta potential for crystalline, optical, and surface charge. For photocatalytic testing, a 100 mL solution of reactive blue-171 at 10 ppm is stirred, followed by exposure to sunlight. Additionally, the antimicrobial efficacy against Gram-negative Escherichia coli is evaluated.

Results and Conclusion:

Synthesised ZnO NPs from P and A have direct band gap energies of 4.72 and 4.611 eV and negative zeta potentials of 22.4 and 23.4 mV, and lead to 89.2% and 96.4% dye degradation in 140 minutes, respectively. The antibacterial activity of A is superior to that of P. This study suggests that the repurposing of waste filtrate by the green method for the high-yield synthesis of ZnO NPs with scant use of an alkali fosters sustainability and alleviates economic strains.

The use of environmentally friendly biodegradable materials allows to reduce the environmental impact. It is possible to use composite materials based on biodegradable plastics with plant fillers, which should be pre-treated to increase their adhesion to the polymer matrix.

The initial flax husk was ground. After milled flax husk powder was acetylated with acetic anhydride, which leads to improved adhesion of filler and polymer matrix. To create the composite, modified flax husk powder in the amount of 30, 40 and 50 wt. % was mixed with the PLA powder and then then obtained mixture was pressed at a pressure of 18.5 MPa and a temperature of 185°C.

With the addition of the filler to the polymer matrix, a decrease in tensile strength was observed for the 20 wt. % filler content (5.29 MPa), while the maximum decrease in strength was observed for the 50 wt. % filler content sample (4.87 MPa) compared to 14 MPa for the unfilled PLA. This decrease in strength is explained by the appearance of the interface between the matrix polymer and the filler. All samples are biodegradable, with the maximum degree of biodegradation observed after 90 days of testing at a temperature of 29°C and humidity of 75% for the sample containing 50 wt. %. The testing simulated a natural environment based on the assessment of the impact of resident biocenoses according to the ISO 846:2019 methodology. It should be noted that increasing the filler loading from 30 wt. % to 50 wt. % does not lead to a significant decrease in strength, while increasing biodegradability and reducing production costs.

The composite material obtained in this study can be used in products that do not require significant strength properties, while reducing the environmental impact.

This work was supported by grant FZWN-2024-0001

Ternary organic solar cells (TOSCs), consisting of a donor polymer (D) and two acceptor (A₁ and A₂) materials (D:A₁:A₂), exhibit significant potential for overcoming the efficiency constraints of binary systems. It starts with the advantages of the binary blends of a donor (polymer) and an acceptor material (fullerene or non-fullerene acceptor) in heterojunction-based solar cells and integrates them with the strengths of tandem solar cells. The actual intrinsic challenges (limited spectrum absorption, charge carrier mobilities, efficient exciton dissociation, significant recombination losses, charge carrier collection, etc.) can be materialized here by the introduction of the third component, PCBM. The impact of PCBM as a third component (A₂) on charge carrier mobility in ternary blends—a crucial factor influencing device performance—is evaluated in this paper. The parallel model best describes the transport mechanism in the D:A₁:A₂ matrix, where the active layer acts as two intercalated bilayers. The third element's role as an electron transfer channel emphasizes the importance of compound compatibility and miscibility, also contributing to enhancing the charge carrier mobility. By systematically varying the ratio of the two acceptors (A₁:A₂) while maintaining a constant D:A ratio, the impact of compositional changes on charge transport properties is explored. Using the CELIV method, charge carrier mobility along with other important electrical properties (charge density and relaxation time) are examined. A significant correlation between charge carrier mobility and the acceptor ratio is revealed. These results underscore the importance of fine-tuning the ternary blend composition to maximize charge transport and, consequently, device efficiency. The insights gained from this study provide valuable guidance for the rational design of high-performance ternary OSCs.

Acknowledgments: This work was supported by a grant of the "Alexandru Ioan Cuza" University of Iasi, within the Research Grants program, Grant UAIC, code GI-UAIC-2021-07.

INTRODUCTION

Manganese dioxide exhibits polymorphism. Attributing to its unique framework, abundant oxygen species, catalytic nature, large surface area, nanostructured MnO₂ is considered a vital gas sensing material. This study focuses on the synthesis of α-MnO₂, its composites and their structural, optical, morphological analysis via X-ray diffraction, UV-Visible, FT-IR, FE-SEM respectively.

METHOD

α-MnO₂ is synthesized via a co-precipitate route. For this purpose 2M solution of KMnO₄ and 3M solution of Mn(NO₃)₂ are prepared separately in 20ml deionized water under vigorous stirring. KMnO₄ solution is added to Mn(NO₃)₂ followed by the drop wise addition of 4M solution of NaOH. The precipitate obtained is filtered, dried at 120⁰C overnight and annealed at 400⁰C for 4 hours to obtain the MnO₂ powder. Composites of α-MnO₂ is obtained via solid state reaction method wherein α-MnO₂ is grinded (1:1 ratio by weight) respectively with SnO₂ and TiO₂ using agate mortar and pestle followed by annealing them at 400⁰C for 2 hours.

RESULTS

The structural analysis reveals the formation of tetragonal α-MnO_2, SnO_2, TiO_2. The average crystallite size of α-MnO_2, α-MnO₂-TiO₂ and α-MnO₂-SnO₂ is 15.04nm, 24.25nm and 19.33nm respectively. The crystallinity increased from 81% in α-MnO₂ to 92.98% α-MnO₂-TiO₂ and 94.75% in α-MnO₂-SnO₂. The optical band gap of 5.05eV for α-MnO₂ decreased to 3.16eV and 3.4eV for α-MnO₂ –TiO₂ and α-MnO₂-SnO₂ respectively. The morphology discloses the formation of nanorods of α-MnO_2, granular structure of SnO₂ and TiO₂. The gas sensing is due to adsorption of gas on the surface of thin film and depends on the crystallite size, morphology, porosity.

CONCLUSION

The gas sensing can be enhanced by the formation of nanocomposites with small crystallite size, increased crystallinity, reduced optical band gap, porous morphology and abundant oxygen species. The thin films fabricated using the nanocomposite can be used to detect analyte gas at room temperature.

The coagulation process is one of the most important steps in drinking water treatment plant and its accurate determination plays a crucial role. In this study, simple and hybrid artificial intelligence models were applied for better prediction of coagulant dosage rate in Algeria drinking water treatment plant. First, the multilayer perceptron neural network (MLPNN), and random forest regression (RFR) were applied for predicting the coagulant dosage rate, using six raw water quality variables, these include dissolved oxygen (DO), turbidity (TU), temperature (TE), conductivity (SC), the pH of water, and ultraviolet absorbance (UV). From the obtained results, it was found that coagulant dosage rate is highly difficult to estimate by single models and the research should be oriented toward the development of a new modelling strategy. Second, the six input variables were further decomposed using the empirical wavelet transform (EWT) algorithm, leading to the formation of an ensemble of new variables called multiresolution analysis (MRA) which were combined and used as new input variables. Our hybrid models based on EWT guaranteed significant improvement compared to the single models. The results showed that the MLPNN-EWT model reduced the errors very much, and they greatly enhanced the fitting capability when compared to the single models, exhibiting a Pearson correlation coefficient (R), Nash-Sutcliffe efficiency (NSE), root-mean-square error (RMSE), and mean absolute error (MAE) of approximately ≈0.935, ≈0.901, ≈2.812, and ≈1.923. These improvements in coagulant dosage prediction are consistent and robust.