Journal of the Iranian Chemical Society最新文献

This study explores the synthesis and electrocatalytic performance of bimetallic nickel/cobalt phosphides derived from metal-organic frameworks (MOFs) for oxygen evolution reactions (OER). Transition metal phosphides (TMPs) are emerging as promising electrocatalysts for water splitting, a key process in green fuel production. Herein, we synthesized a series of bimetallic NiCoMOFs with varying nickel to cobalt ratios, followed by a phosphating process using sodium hypophosphite to enhance their OER activity. The resulting NiCoX-P catalysts, characterized by petal-like nanosheet structures, were thoroughly analyzed using FT-IR, SEM, TEM, XRD, XPS, and EDX techniques. Among the synthesized catalysts, NiCo1-P demonstrated superior OER performance, achieving a current density of 10 mA cm⁻² at an overpotential of 350 mV and 50 mA cm⁻² at 497 mV in a 1.0 M KOH electrolyte. Its remarkable stability was confirmed through 20 h of chronoamperometric testing and 1000 cyclic voltammetry cycles without significant activity loss. The superior performance of NiCo1-P is ascribed to its distinctive porous architecture, which promotes efficient mass and charge transport, along with the synergistic effects resulting from its optimized bimetallic composition. This research highlights the potential of NiCo1-P as an efficient and stable electrocatalyst for OER applications, paving the way for advancements in sustainable energy technologies.

A dendrimer with a trimesoyl core was successfully grafted to the surface of magnetic Fe₃O₄@SiO₂ nanoparticles using a layer-by-layer fabrication technique, resulting in the nanostructure Fe₃O₄@SiO₂@TMD-G2. The modified nanoparticle structure was confirmed through various analytical methods, indicating the successful modification of magnetic nanoparticles with dendron molecules. The Fe₃O₄@SiO₂@TMD-G2 nanocatalyst exhibited high catalytic efficiency in the synthesis of biologically important 2-amino-4H-benzopyran derivatives and novel azo-functionalized 2-amino-5-hydroxy-4H-chromene-3-carbonitrile derivatives under environmentally friendly conditions. The use of 7 mg of catalyst at 70 °C in an ethanol–water mixture resulted in the highest yield of the desired products (83%–96%), without any byproduct formation. The presence of electron-withdrawing groups on the aldehyde starting material typically accelerates the reaction. The nanocatalyst heterogeneity was evaluated through a hot filtration experiment. This approach offers advantages, such as reduced reaction times, the use of eco-friendly solvents, and easy catalyst recovery using a magnetic field. The catalyst also showed excellent magnetic recyclability, maintaining its performance over five consecutive reaction cycles. This process is aligning with green chemistry principles, highlighting its economic viability and environmental sustainability.

A series of bipyridinyl-coumarin hybrids 5a-i was synthesized via a sequential approach involving the Wittig reaction of 7-methoxy-4-formyl coumarin with appropriate phosphonium ylides, followed by Krohnke reaction with pyridoyl methyl pyridinium iodide salts. The chemical formulae and structures of reported derivatives were obtained using different analytical and spectroscopic techniques such as IR, ¹H-, ¹³C-NMR as well as mass spectrometry. Molecular structure optimization of all compounds 5a-i was performed by the density functional theory (DFT/B3LYP) method and the basis set 6–311 G with double zeta plus polarization (d, p). The antimicrobial inhibition activity of the reported compounds was screened and compounds 5b, 5c and 5e exhibited the highest antibacterial inhibition. The structure–activity relationship (SAR) of the synthesized compounds was correlated with their antibacterial activity. Additionally, global reactivity descriptors were analyzed in relation to the biological properties of the compounds. The molecular docking studies of synthesized compounds were carried out, and the docking analysis revealed significantly negative binding scores. The binding interaction was found to be correlated with the substituent fragments of the compounds.

Two molecularly imprinted polymers (MIPs) were successfully synthesized in this study for the selective recognition and removal of trimethoprim (TMP) from aqueous solutions. MIP2 was prepared using N-allylthiourea as the functional monomer and ethylene glycol dimethacrylate (EGDMA) as the cross-linker, initiated by benzoyl peroxide, whereas MIP1 was fabricated via precipitation polymerization employing acrylamide as the functional monomer and N, N-methylenebisacrylamide as the cross-linker. Trimethoprim served as the template molecule in both polymer systems. The synthesized polymers were characterized by scanning electron microscopy (SEM) and Fourier-transform infrared spectroscopy (FTIR). FTIR analysis confirmed the successful removal of the template and the formation of the polymeric matrix, while SEM images revealed porous structures and template-specific cavities, effectively distinguishing MIPs from their non-imprinted counterparts (NIPs). Adsorption isotherm experiments demonstrated maximum adsorption capacities of 1.5275 µmol/g for MIP1-Tri and 2.10 µmol/g for MIP2-Tri (based on 0.2 mg of polymer), fitting well with the Langmuir model, which indicated monolayer adsorption on homogeneous binding sites. Application of these MIPs to real patient samples (2–3 h post-trimethoprim administration) revealed significantly enhanced detectable drug concentrations (0.306–0.384 ppm) compared to direct measurement without MIPs. The limits of quantitation (LOQ) were determined as 0.088 ppm and 0.084 ppm for MIP1-Tri, and 0.0212 ppm for MIP2-Tri, demonstrating high sensitivity. The standard deviations ranged from 0.018 to 0.024, indicating excellent reproducibility. These findings confirm that the synthesized MIPs possess remarkable sensitivity, selectivity, and efficiency, highlighting their potential for the quantitative analysis of trimethoprim in both biological and pharmaceutical matrices.

Chemical analysis of nine water samples and subsequently, clustering of them based on the constructed sensor array was successfully performed. Principal component analysis (PCA) was used to reveal data structure and discrimination between water samples. Results showed that two first principal components (PCs) accounted for 94.40% of the total variance. In score plot, clear separate zones were obtained for studied water samples. This successful differentiation was obtained by limited but important water characteristics like total hardness and Mg²⁺, Cl⁻ and HCO₃⁻ content without using any instrument. Using scores of the kinetic spectrophotometric data of the water samples in the presence of silver nanoparticles (AgNPs), relations between scores and water constituents like total hardness (with R² = 0.9219) and bicarbonate (with R² = 0.7386) was deduced. Moreover, the relation can be used to predict these parameters for water samples based on the underlying model. The method can be used to compare the quality of the water samples.

Imidazole derivatives are important heterocyclic compounds known for their broad pharmacological activities, including antimicrobial, anti-inflammatory, antitumor, analgesic, anti-HIV, and antituberculosis effects. In this study, the chemical reactivity, electronic, and structural properties of an imidazole-based compound, (E)-4-((2-butyl-5-(2-carboxy-3-(thiophen-2-yl)prop-1-en-1-yl)-1H-imidazol-1-yl)methyl)benzoic acid (Eprosartan), were investigated using DFT methods (PBEPBE and B3LYP) with the 6-31G(d, p) basis set. The most stable molecular conformation was determined through geometry optimization. Key electronic descriptors, including HOMO, LUMO, energy gap, chemical hardness (η), softness (S), ionization potential (I), electron affinity (A), electronegativity (χ), and electrophilicity index (ω) were calculated to assess the molecule’s reactivity. Natural Bond Orbital (NBO) analysis was used to explore intramolecular charge transfer and bonding interactions, while reactive regions were visualized using Molecular Electrostatic Potential (MEP) maps. Nonlinear optical (NLO) properties were evaluated to assess the compound’s potential optoelectronic applications. Mulliken charge analysis provided insights into charge distribution and possible reaction mechanisms. The compound’s low HOMO-LUMO energy gap (0.235 eV for PBEPBE and 0.389 eV for B3LYP) indicates high reactivity and potential biological activity. Molecular docking studies revealed strong binding affinities with diabetes-related enzymes, namely Protein Tyrosine Phosphatase 1B (4IBM, – 8.30 kcal/mol) and Dipeptidyl Peptidase-4 (6FEQ, – 8.70 kcal/mol), suggesting potential inhibitory activity. ADMET analyses confirmed favorable drug-likeness and pharmacokinetic properties. These findings collectively indicate that Eprosartan exhibits versatile chemical and biological properties and may serve as a promising candidate for therapeutic development, particularly in the diabetes treatment.

A combined experimental and Density Functional Theory (DFT) approach, utilizing the B3LYP functional and the 6-31 + + G(d, p) basis set, was used to investigate the synthesized dimeric nickel-pyrazoline complex. Spatial structure, molecular geometry, electronic properties, HOMO and LUMO orbital energies, energy gap (∆E), MEP, chemical reactivity descriptors, atomic charges, and dipole moment have been calculated. The electron density transfer and hyperconjugative interactions were elucidated by NBO analysis. It was found the resonance effects strongly influence the geometry of the molecule under study: the possible canonical structures were investigated. The roles of the hydrogen bonding interactions NH---N and CH---N in the stability of this molecule were studied. It was revealed that the nature of the Ni-substituent promotes the formation of two stable six-membered cavities through the coordinate bonds N2-Ni1, N10-Ni1, N18-Ni1, and N26-Ni1, which have the appearance of half-chairs with high backs and short seats. In addition, the strong hydrogen bonds N10H38^…N22 and N26H27^…N6 in this complex lead to the formation of two five-membered planar pseudocycles, which in turn, lengthen the seats of the abovementioned half-chairs. The optimized structure is in agreement with the experimental data for this compound. The received results may be useful for designing new pyrazoline derivatives with improved properties.

The Henry reaction, also known as nitroaldol reaction is considered as a cornerstone in organic synthesis, renowned for its efficient C–C bond formation ability in complex molecules. Markedly, substantial developments in asymmetric Henry reaction have effectively expanded its applicability. Asymmetric Henry reaction, catalyzed via different metallic and non-metallic systems, generates enantiopure β-nitroalcohols. These enantiopure products act as pivotal chiral building blocks for the synthesis of a wide range of pharmaceuticals with potential biological applications and industrially important compounds. This review covers recent methodological developments in Henry reaction involving different catalytic systems including their mechanistic pathways.

This study aims to synthesize zeolite P via the hydrothermal method using expanded perlite from the Bousaada deposit (Algeria) as a natural aluminosilicate material. The expanded perlite was treated with an HCl solution at 75 °C for 3 h. After washing and drying for 24 h, the recovered solid was calcined at 800 °C for 1 h. It was then combined with a NaOH solution as the synthesis medium and placed in an autoclave for 4 days at 100 °C. The obtained zeolite P was doped with silver to improve its antimicrobial activity, and the samples were loaded with 100 mg of ibuprofen, then released in simulated gastric fluid at pH 1.2 for 2 h and in simulated intestinal fluid at pH 6.8 for 8 h. The synthesized zeolite can serve as a modified-release drug delivery system in gastrointestinal media. XRD, FTIR, SEM, and XRF analyses were used to characterize the synthesized product. DFT calculations were applied as a quantum chemistry method to examine the molecular properties of ibuprofen. Molecular docking simulations were performed to predict the interaction between ibuprofen and the active site of the 5f1a protein and to calculate their binding affinities.

The escalating demand for natural colorants in the food, pharmaceutical, and cosmetic industries, driven by consumer preference and regulatory shifts against synthetic dyes, has intensified the search for efficient and sustainable extraction methodologies. Quinonoid colorants, a prominent class of pigments including benzoquinones, naphthoquinones, and anthraquinones, are widely distributed in plants, but their conventional extraction often involves prolonged heating and large volumes of hazardous organic solvents, leading to degradation and environmental concerns. This review provides a comprehensive and critical overview of the growing field of ultrasound-assisted extraction (UAE) for the recovery of quinonoid colorants. We elucidate the fundamental mechanisms of acoustic cavitation and its role in enhancing cell wall disruption, improving solvent penetration, and accelerating mass transfer. The study reveals that systematically analyzes the critical process parameter such as influence of solvent type, ultrasound frequency, temperature, extraction time and operating conditions that govern the yield, purity and stability of the target colorants. By consolidating the current state-of-the-art and identifying future research directions, this overview underscores UAE as a powerful, sustainable, and economically feasible platform technology composed to transform the commercial production of high-value quinonoid colorants.