Main Group Chemistry

In this study, a novel azo-quinoline ligand, 5-[(E)-(3,4-dimethylphenyl)diazenyl]quinolin-8-ol (HQ), was synthesized via conventional diazotization and coupling reactions. The ligand was subsequently utilized to prepare a silver(I) coordination compound, [Ag(HQ)(Q)] (1), both as a bulk powder and in nanostructured form via a sonochemical synthesis using varying reagent concentrations. Characterization of the HQ ligand and compound 1 was carried out using FT-IR, UV-Vis, NMR, elemental analysis, and X-ray powder diffraction (XRD), confirming the successful synthesis and structural integrity of both the bulk and nanostructured materials. These nanoparticles exhibited inhibitory effects on the growth of Escherichia coli (E. coli) at concentrations of 0.0050, 0.0035, and 0.0025 mg/mL. However, they did not demonstrate inhibition against Staphylococcus aureus (S. aureus). The minimum inhibitory concentrations (MICs) for E. coli were determined to be 50, 35, and 25 μg/mL, respectively. The diameter of the E. coli growth inhibition zones caused by the nanoparticles decreased with decreasing concentrations, indicating a dose-dependent response. Antibiotics produced larger inhibition zones compared to the nanoparticles, suggesting superior antibacterial efficacy of the antibiotics. These findings underscore the selective antibacterial activity of the nanoparticles toward Gram-negative bacteria. Silver nanoparticles were successfully synthesized via solid-state thermal decomposition of the diazo compounds, used as novel precursors, at 500 °C and 600 °C in an electric furnace for 15 min, without employing any surfactant or reducing agent. Thermal decomposition of the nanocomplex resulted in phase-pure silver nanoparticles with a face-centered cubic (fcc) crystal structure, exhibiting particle sizes of approximately 26 nm at 500 °C. This study demonstrates a facile method for the synthesis of multifunctional silver-based nanomaterials with promising antibacterial properties and tunable physicochemical characteristics, highlighting their potential applications in nanomedicine and advanced materials.

The need to eliminate heavy metal pollutants, particularly lead (Pb²⁺), has intensified due to industrialization and environmental contamination. This study synthesized a magnetic NiFe₂O₄@graphene oxide (GO) nanocomposite for efficient Pb²⁺ removal, characterized via Fourier transform Infrared (FT-IR), FESEM, X-ray diffraction (XRD), EDX, zeta potential, Vibrating sample magnetometry (VSM), Brunauer-Emmett-Teller (BET), TGA and DTG analysis. The nanocomposite demonstrated an exceptional experimental adsorption capacity of 137.86 mg/g at pH 6–8, achieving equilibrium within 5 min. Adsorption kinetics followed a pseudo-second-order model (R > o.999), and the equilibrium data were best described by the Freundlich isotherm (R² = 0.975). The material's industrial applicability is highlighted by: (1) Rapid treatment kinetics enabling high-throughput wastewater processing, (2) Magnetic separability allowing easy recovery and reuse in continuous flow systems, (3) Consistent performance (>90% efficiency after 5 cycles) reducing operational costs, and (4) High selectivity for Pb²⁺ in the presence of common interfering ions, as demonstrated by competitive adsorption studies. FT-IR confirmed the critical role of surface -OH groups in binding. This work presents a scalable, cost-effective solution for heavy metal remediation in electroplating, battery manufacturing, and mining wastewater treatment.

The structural, vibrational, and electronic properties of 2-methyl-5-nitro-1H-benzimidazole-6-amine (MNBA) were analyzed using experimental and theoretical approaches. Density Functional Theory (DFT) simulations utilizing the B3LYP functional and 6-311++G(d,p) basis set were performed to optimize the geometry, predict vibrational frequencies, and analyze the frontier molecular orbitals (HOMO-LUMO) of the MNBA molecule. FT-IR and UV-Vis spectroscopy were used to empirically validate the results, which were subsequently compared to theoretical predictions in both gaseous and aqueous phases. The study highlights the critical role of intramolecular hydrogen bonding between the nitro and amine groups, which forms an intramolecular O···H interaction, that may contribute to the stabilization of the molecular structure. Solvent effects substantially affected molecular shape and electronic distribution, with aqueous phase calculations showing improved concordance with experimental results. Mulliken charge analysis together with molecular electrostatic potential (MEP) mapping provides qualitative insight into the charge distribution and possible reactive regions of MNBA. A reduced HOMO–LUMO gap in aqueous solution suggests enhanced electronic reactivity of the molecule in polar environments, providing insight into the structural and electronic characteristics of MNBA. This study demonstrates the effective integration of DFT simulations and experimental methodologies to elucidate the physicochemical properties of benzimidazole derivatives under diverse environmental conditions.

Cerium-doped strontium cobaltite spinel (SrCo₂O₄) thin films were synthesized using a sol–gel dip process and subsequently deposited onto glass substrates by a coating technique. The influence of Ce doping on structural, optical and electrical properties has been studied using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), UV–Vis spectrophotometry and impedance spectroscopy. The XRD analysis indicates that all samples exhibit a single-phase cubic spinel structure assigned to the Fd3 m space group, with the (311) plane emerging as the dominant orientation. IR spectra revealed the presence of vibrational modes associated to spinel SrCo₂O_4. Deposited thin films show average transmittance above 80% in the visible range. The impedance measurements show that the equivalent circuit of the diagram of Ce doped SrCo₂O₄ layers is an RpCp parallel. when the resistance Rp decreases while the capacitance Cp increases with Ce doping. Cerium incorporation alters the structural, optical, and electrical characteristics of SrCo₂O₄, leading to an increase in average crystallite size to 27.93 nm, a decrease in the optical band gap to 1.40 eV, a reduction in resistance to 33.06 Ω, and an enhancement in capacitance to 7.32 nF at a doping level of 5%.

Carbohydrate derivatives representing different structural categories such as open-chain monosaccharides (glucose and fructose), cyclic monosaccharides (D-glucose, D-β-fructofuranose, and D-galactose), and disaccharides (sucrose, maltose, and β-lactose) were examined as potential eco-friendly corrosion inhibitors on the Al(111) surface, using Density Functional Theory (DFT) to identify and compare their inhibition efficiency and adsorption behavior. A combination of quantum chemical descriptors derived from DFT and periodic DFT calculations (PBC-DFT), aimed at elucidating the corrosion inhibition mechanism on the Al(111) surface. The results demonstrate that sucrose and β-lactose exhibit the highest adsorption energies, at −46.197 and −44.561 kcal/mol, respectively, compared to their analogues. In addition, glucose (OC), fructose (OC), sucrose, maltose, and β-lactose adsorb onto the Al(111) surface via coordinate covalent O–Al bond formation, indicating chemisorption as the predominant adsorption mechanism. In contrast, the cyclic monosaccharides D-glucose, D-β-fructofuranose, and D-galactose adsorb onto the Al(111) surface without forming covalent bonds, suggesting that the adsorption process is governed by physisorption rather than chemisorption.

This study investigates the effects of lithium (Li) and potassium (K) additions on the microstructure, densification, and microwave dielectric properties of (A¹⁺_0.5Nd³⁺_0.5)TiO₃ to CaTiO₃ resulting new ceramic complex with new microwave dielectric properties. The (1-x)CaTiO₃-x(Li₀.₅Nd₀.₅)TiO₃ ceramics were synthesized with x values of 0.08, 0.1, 0.2, 0.5, and 0.9 mol.%, and (1-x)CaTiO₃-x(K₀.₅Nd₀.₅)TiO₃ ceramics with x values of 0.02, 0.05, 0.08, 0.10, 0.20, 0.50, 0.90, and 1.0 mol.% via the solid-state method. The results reveal that both the type and concentration of the alkali significantly influence the dielectric properties. The 92CTLNT ceramic (x = 0.08), sintered at 1200°C, exhibited excellent dielectric properties with a dielectric constant (ε_r) of 27, Qxf value of 1.38 × 10⁴ at 5 GHz, and a low dielectric loss of 0.37 × 10⁻³. Meanwhile, the 98CTKNT ceramic (x = 0.02), sintered at 1300°C, showed superior performance with ε_r of 40, a Qxf value of 3.33 × 10⁴ at 4 GHz, and a low dielectric loss of 0.13 × 10⁻³.The exceptional microwave dielectric properties of these ceramics present significant potential for advanced applications in microwave and communications technologies.

An organo-diselenide functionalized BODIPY probe was synthesized and its structure was confirmed through NMR spectroscopic analysis, including (¹H, ¹³C and ⁷⁷Se) along with mass spectrometric analysis. The reactivity of probe with various Reactive Oxygen Species (ROS) and biologically relevant thiols was systematically investigated. The probe selectively detect superoxide via “turn-off” fluorescence response with a detection limit of 9.65 µM. The probe exhibited quick fluorescence quenching response towards superoxide anion without interference from other ROS and biothiols. Further, in addition to sensing capability, the probe was examined for biological activities, and was displayed significant antibacterial and anti-inflammatory properties, highlighting its potential applicability in both chemical sensing and biomedical studies.

This research describes a sustainable method for water purification using antimicrobial cellulose filters functionalized with silver and zinc oxide nanoparticles. Using the coordination chemistry of main group elements, citric acid and chitosan were employed to modify a biodegradable cellulose scaffold (Group 14 and 16 biopolymers). Tannic acid, an oxygen-rich plant polyphenol, served as a reducing and capping agent to immobilize nanoparticles. The resulting composites were characterized via FT-IR ATR, XRD, and SEM-EDX, confirming successful grafting and uniform distribution within the biopolymer matrix. Filtration assays against Staphylococcus aureus, Escherichia coli, and Candida albicans demonstrated significant efficacy. Silver-loaded filters achieved near-complete inactivation of E. coli (∼99.84%), while zinc-loaded filters excelled against S. aureus (∼99.78%) and C. albicans (∼96.79%). Dual-metal filters provided balanced antimicrobial action (90.28–95.13%). Release assays confirmed minimal leaching, with negligible nanoparticle detachment and only trace organic release, ensuring environmental safety. This work highlights how the manipulation of main group chemical environments, specifically carbon, oxygen, and nitrogen-based ligands, facilitates metal stabilization. These eco-friendly filters offer a cost-effective solution for water disinfection in low-resource settings.

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This review critically scrutinizes recent advancements in ceramic shaping and forming technologies, emphasizing their impact on the reliability and cost-effectiveness of advanced ceramics. Notably, the shift from traditional dry processing to innovative suspension wet techniques has enabled the fabrication of complex geometries, significantly expanding the potential applications of ceramics. Key methods, including aqueous injection molding, gelcasting, direct coagulation, freeze gelcasting, and geopolymer production, are analyzed for their effectiveness in producing near-net-shape porous and dense structures. Unlike existing reviews, this article not only outlines the latest trends but also provides a comparative analysis of the strengths and limitations of each technique, elucidating how these methods can meet evolving industry demands. By highlighting practical implications and offering insights into future directions, this review contributes a novel perspective on the optimization of ceramic manufacturing processes.

Nuclear reaction rates and energy production are strongly influenced by the behavior of hydrogen isotopes in high-temperature fusion plasmas. The chemical mechanisms controlling isotopic redistribution remain largely unexplored, limiting predictive management of D–T interactions and fuel consumption despite reactor advancements. This research addresses this gap by developing a chemically rigorous framework to quantify isotope-dependent reaction kinetics and fractionation under fusion-relevant conditions. Atomic, ionic, and molecular species, isotope-sensitive collisional and recombination processes, and surface-mediated boundary interactions are incorporated into a comprehensive plasma chemical kinetic model. Partition functions, equilibrium populations, and fractionation factors are evaluated via thermochemical modeling, while reaction rate constants are determined using transition state theory (TST) with isotope-specific mass corrections, augmented by quantum tunneling and reduced mass scaling. Simulations reveal pronounced kinetic isotope effects, non-equilibrium isotopic segregation, and region-specific D/T variations that modulate local fusion power density. The delineation of thermodynamic versus kinetic control regimes highlights the critical crossover for optimal fuel burn-up. Integrating isotope-sensitive kinetics into reactor control and plasma-facing material design demonstrates a predictive pathway for maximizing energy output and fuel efficiency. The study establishes the first molecular-level framework linking plasma chemistry to macroscopic fusion performance, providing a foundation for next-generation D–T reactor optimization.

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Nanomaterials have emerged as powerful tools in biomedical research owing to their tunable physicochemical properties, large surface area-to-volume ratios, and ability to generate reactive oxygen species (ROS). Among these, TiO₂ NPs have gained particular attention due to their cost-effectiveness, stability, biocompatibility, and strong photocatalytic properties. TiO₂ exists in multiple crystalline phases, most notably anatase and rutile, which influence its photocatalytic activity and antimicrobial performance. This review provides a comprehensive overview of the most recent progress (2020–2025) in the development of TiO₂ nanomaterials as antimicrobial agents, emphasizing innovative synthesis strategies, advanced surface modifications, and hybridization approaches that enhance visible-light activity and biological performance. Unlike previous reviews, this work highlights the integration of green synthesis methods and multifunctional TiO₂ systems designed for improved safety, environmental compatibility, and clinical applicability. The discussion also explores the latest insights into antimicrobial mechanisms, including ROS generation, disruption of microbial membranes, inhibition of biofilm formation, and interference with intracellular functions. Furthermore, emerging applications in infection control, wound healing, and antimicrobial coatings are critically examined. This review aims to bridge recent advances with practical biomedical and environmental applications, offering new perspectives on the future design of TiO₂-based nanomaterials as next-generation antimicrobial platforms.

ZnO nanostructures were synthesized via a hydrothermal method using four different zinc precursors (zinc acetate, zinc chloride, zinc nitrate, and zinc sulfate) to systematically investigate the influence of precursor chemistry on their structural, morphological, and vibrational properties. X-ray diffraction analysis confirmed the formation of the hexagonal wurtzite phase in all samples, with significant variations in crystallinity and lattice constants attributable to the nature of the precursor anions. ZnO synthesized from zinc chloride exhibited the highest degree of crystallinity, whereas the zinc sulfate–derived sample showed pronounced defect formation. Scanning electron microscopy revealed a strong dependence of morphology on the precursor type, yielding well-defined nanorod architectures for zinc acetate, nitrate, and chloride, while zinc sulfate produced irregular and highly agglomerated structures. Energy-dispersive X-ray analysis verified the elemental purity of the samples, with Zn/O ratios indicating varying defect concentrations. Further insights from FT-IR and Raman spectroscopy highlighted differences in surface functional groups, lattice order, and defect states. Overall, these results demonstrate that precursor selection plays a critical role in tailoring the structural quality and defect characteristics of ZnO nanostructures, providing an effective strategy for optimizing their properties for targeted applications.

In this research, fluorine substituent influence on the electronic structure, ¹⁴NQR and electronic spectra of carbo-borazine molecule was explored at M062X/6-311G(d,p) level of theory. Energetic stability of possible isomers was examined. QTAIM results illustrated ring critical points (RCP) and the electrostatic potential of RCP reported. The curvature of electron density perpendicular to ring plane at RCP was considered to exploring of aromaticity of these molecules. The ELF map were used to description of chemical bonds (C-H, C-B, C-N, B-F, N-F and B-N) in the studied molecules. Natural transition orbital (NTO) analysis was employed to origin of corresponding transition of λ_max value. Fluorine substituent influence on the computed λ_max and ¹⁴N NQR parameters values was studied.

The increasing volume of agricultural wastes presents both an environmental burden and a potential resource for circular economy applications. Green extraction technologies offer a viable route to recover valuable bioactive compounds from these residues while reducing reliance on hazardous solvents and energy-intensive processes. This review examines recent developments in Natural Deep Eutectic Solvents (NADES) coupled with Ultrasound-Assisted Extraction (UAE) and Microwave-Assisted Extraction (MAE), with particular focus on their combined contributions to efficiency, selectivity, and process sustainability. The mechanistic roles of cavitation-driven cell disruption and dielectric heating are discussed in relation to mass transfer enhancement and solvent–matrix interactions. Optimization strategies, including Taguchi designs, response surface methodology, artificial neural networks, and multi-response desirability models, are evaluated for their effectiveness in refining extraction conditions. Greenness assessment tools such as Analytical Greenness (AGREE), Green Analytical Procedure Index (GAPI), and the Analytical Eco-Scale are also reviewed to highlight inconsistencies in current sustainability evaluations and to identify opportunities for more comprehensive benchmarking. By integrating solvent innovation, process intensification, and environmental metrics, this review situates NADES-based UAE/MAE as emerging platforms for the valorization of agricultural wastes within a sustainable circular economy framework. Key research gaps and future directions are identified, including the need for standardized greenness metrics, improved understanding of synergistic mechanisms, and assessment of solvent recyclability for future scale-up.

This research examines the predictive capabilities of Artificial Neural Networks (ANNs) and Support Vector Machines (SVMs) as Machine Learning (ML) techniques for accurately modeling 10,668 data points derived from the breakthrough curves of 13 different heavy metals observed during dynamic adsorption in fixed-bed columns. Four specific models were designed and assessed: ANN1 (a one-hidden-layer ANN with logarithmic sigmoid hidden and tangent hyperbolic output activation functions); ANN2 (a two-hidden-layer ANN using logarithmic sigmoid in both hidden layers and tangent hyperbolic in the output); a conventional SVM; and an SVM-DA (SVM hybridized with the dragonfly optimization algorithm) utilizing an RBF-Gaussian kernel function. Achieving a remarkable correlation coefficient (R) of 0.9986, a root mean square error (RMSE) of 0.0209, and an average absolute relative deviation (AARD) of 24.608%, the ANN2's predicted breakthrough curves exhibited exceptional proximity to experimental observations, underscoring its robust performance in predicting dynamic adsorption phenomena. Furthermore, a sensitivity analysis employing the inverse artificial neural network method was conducted to quantify the influence of all input variables on the adsorption process. For enhanced practical utility and improved result traceability, a Graphical User Interface (GUI) was developed.

The molecular structure of 3-(1,3-benzodioxol-5-yl)-1-phenyl-2-propen-1-one (3BPO), a flavonoid derivative with potential neuroprotective properties against Alzheimer's disease (AD), was comprehensively investigated using XRD, FT-IR, FT-Raman, and UV–Vis spectroscopy, complemented by DFT calculations at the B3LYP/6-311++G(d,p) level. The computed HOMO–LUMO energy gap 3.65 eV in the gas phase and 3.45 eV in DMSO suggests a balance between electronic stability and chemical reactivity. Molecular electrostatic potential (MEP) mapping, Mulliken charge analysis, and topological descriptors, including ELF, LOL, and RDG, provided detailed insights into electron distribution patterns and intramolecular interactions. Hirshfeld surface and fingerprint analyses further clarified the contributions of intra- and intermolecular contacts to the crystal packing. Molecular docking studies against six AChE targets revealed strong binding affinities, with the highest interaction energy of 10.4 kcal mol⁻¹. Key hydrogen-bonding and π–π stacking interactions supported the stable ligand–protein complexes, indicating a binding efficiency comparable to that of the standard drug donepezil.Subsequent 100 ns molecular dynamics simulations confirmed the stability of the 3BPO-AChE complexes, as evidenced by favourable RMSD, RMSF, radius of gyration, and SASA trends. ADMET and SwissADME predictions further indicated excellent drug-likeness, efficient blood-brain barrier penetration, and an improved safety profile compared to donepezil. Collectively, these results position 3BPO as a promising multi-target lead candidate for further development in Alzheimer's disease therapeutics.

Photodynamic therapy (PDT) is an advanced treatment method extensively used in oncology and other medical fields due to its ability to selectively destroy pathological cells. PDT operates through the activation of photosensitizers (PS) by light of a specific wavelength, resulting in the formation of reactive oxygen species (ROS) that cause cellular damage. PDT can be classified into three main approaches: tumor-targeted PDT, vascular-targeted PDT, and antimicrobial PDT. In oncology, PDT is predominantly used to target cancer cells while minimizing damage to healthy tissues. Additionally, PDT has shown promise in the diagnosis and treatment of bladder tumors, expanding its role in urological oncology. The mechanism of PDT in prostate cancer highlights its ability to target tumor vasculature, inducing ischemic necrosis while preserving surrounding tissues. The evolution of photosensitizers, particularly in prostate cancer, has led to second-generation compounds that offer faster, more efficient treatments with fewer side effects.

This study presents a rigorous simulation-based investigation of pentacene-based organic thin-film transistors (OTFTs) employing innovative ditch layer architectures with strategically engineered p+ doped regions embedded within the dielectric structure, demonstrating substantial performance superiority over conventional configurations. Systematic analysis of bottom-gate, bottom-contact (BGBC) architectures across horizontal, vertical, and omnidirectional doping geometries reveals exceptional scalability for channel lengths spanning 50 nm to 1  μ m. Precision-controlled thickness optimization at 60 and 50 nm effectively addresses critical fabrication challenges—dewetting mitigation, strain engineering, and stress management—while achieving subthreshold swing values of 36.33–42.14 mV/dec, constituting an 81% improvement over non-optimized structures (192.65 mV/dec). The proposed architecture augments charge transport efficiency by 23% and achieves exceptional I O N / I O F F ratios of 3.57 × 0 12 , representing four-to-six orders of magnitude enhancement over conventional organic transistors. Comprehensive Silvaco ATLAS simulations demonstrate that optimized bottom-gate top-contact structures deliver 3.65 × superior drain current density while BGBC configurations reduce off-state leakage by 36%. Comparative benchmarking establishes I O N / I O F F enhancement factors of 57 × , 41 × , 37 × , and 25 × versus carbon nanotube FETs, FinFETs, gate-all-around FETs, and negative capacitance FETs, respectively. The optimized device maintains physically realistic pentacene mobility approaching ∼ 2 cm 2 /V ⋅ s while achieving 54% energy reduction and 69% static noise margin enhancement, advancing ambient-fabricable flexible organic electronics.

In this study, a novel NO-type Schiff base ligand (LH) was synthesized via the condensation reaction of 4-(2,5-di(thiophen-2-yl)-1H-pyrrol-1-yl)aniline and 2-hydroxy-1-naphthaldehyde, followed by the preparation of its corresponding Ni(II) complex. The structures of the ligand and its metal complex were comprehensively characterized by elemental analysis, ¹H NMR, FT-IR, UV–Vis spectroscopy, cyclic voltammetry (CV), thermal analysis (TGA/DTA), scanning electron microscopy (SEM), and magnetic measurements. Spectroscopic and magnetic results indicate that the Ni(II) complex adopts a four-coordinated distorted geometry with an ML₂ stoichiometry. Electrochemical investigations reveal that the redox behavior is governed by the conjugated SNS backbone and the imine functionality, confirming the donor–acceptor nature of the system. SEM analysis demonstrates a heterogeneous and porous morphology, which is favorable for ion diffusion and charge transport. Furthermore, metal coordination leads to a decrease in the electrochemical band gap, confirming enhanced charge delocalization and improved electronic properties. These results establish a clear correlation between coordination-induced electronic modulation and electrochemical behavior. In addition, the incorporation of heteroatoms (N, O, and S) within the ligand framework highlights the relevance of main group elements in tuning coordination and electronic properties. Overall, this study provides valuable insights into SNS-based Schiff base systems and demonstrates their potential for electrochemical and optoelectronic applications.

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A thorough guide to the design and high-yield synthesis of 1,2,3-triazole derivatives using a variety of chemicals, bases, and catalysts is presented in this study. The approach is straightforward, effective, and efficient. Amide coupling reagents have been developed that are more convenient, milder, and allow for higher selectivity under mild conditions. 4-benzyl aniline (I) treated with propargyl bromide and K₂CO₃, DMF to form compound (II), compound (II) reacts with alkyl azide(III) and CuI / DHQ D₂. The derivatives of IV a-l have been shown moderate to excellent efficacy when tested for anticancer properties against several cancer cell lines. The MCF-7 cell line is the most resistant to compounds IV a and IV e, with an IC₅₀ values of 1.72 and 1.54 respectively. The structures of the newly synthesised compounds have been established by ¹H and ¹³C NMR, IR and ESI-HRMS.