Journal of the Iranian Chemical Society最新文献

In this investigation, Ca deposited B₁₆ structure as a promising hydrogen storage improver system has been evaluated via density functional theory (DFT) approach. The Ca@B₁₆ and 2Ca@B₁₆ structures were designed and their adsorption capacities for hydrogen molecules were studied. The Ca@B₁₆ system can absorb up to four hydrogen molecules while 2Ca@B₁₆ can adsorb maximum six hydrogen molecules. Due to the fact that hydrogen adsorption depends on the polarization quality of Ca-B bond of the studied surface, the H₂ molecules were adsorbed on the Ca atom(s) of the cluster. Our calculations revealed that the hydrogen gravimetric uptake in the 2Ca@B₁₆ is about 4.7 wt.% with average adsorption energy per hydrogen molecule (< E_ads >) of − 1.433 to − 2.518 kcal mol⁻¹. As a result, by manipulating the 2Ca@B₁₆ content, the hydrogen storage capacity can be increased and this small cage may be a candidate material for promoting hydrogen storage process.

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Chromium, mainly Cr (VI), is a chemical contaminant found in water samples, making it an important public health issue. It is also approved for use in cosmetics and personal care products, most commonly in color cosmetics. The present study was conducted to evaluate the trapping of Cr (VI) through a selective adsorbent. In this regard, an ion-imprinted polymer (IIP), modified with Fe₃O₄@SiO₂ nanocomposite, has been synthesized to identify Cr (VI) in drinking water, wastewater, nail polish and lipstick supported by two methods of electro thermal atomic absorption spectroscopy (ETAAS) and ultraviolet–visible spectrophotometry (UV–Vis). In order to screen the relative importance of variables, main factors were performed using Plackett–Burman (PBD) screening design in Minitab 20 software. The optimization process was carried out using the central composite design (CCD). The calibration curves were drawn. The limit of detection (LOD) and limit of quantification (LOQ) for Cr (VI) by ETAAS were 0.001 and 0.004 μg L⁻¹, respectively. The dynamic linear range (DLR) was 0.007–40.0 μg L⁻¹ with a correlation coefficient of 0.998 (R²). The relative standard deviation was equal to 4.86% (RSD %), and the relative recoveries were 96.3–103.8% for the determination of Cr (VI) in real samples. The values of LOD and LOQ by UV–Vis method were 0.002 and 0.005 µg L⁻¹, respectively, and the DLR was 0.007–40.0 µg L⁻¹ with a correlation coefficient (R²) 0.996. The relative standard deviation (RSD) was 13.26%, and the relative recovery of this method in real samples was attained from 96.51 to 105.47%.

Chromium (III) contamination in water sources presents a serious environmental challenge, necessitating efficient and affordable remediation methods. This study investigates the adsorption potential of banana peel (ABP)- and orange peel (AOP)-derived adsorbents, along with their natural counterparts, raw orange peel (ROP) and raw banana peel (RBP), for chromium (III) removal from aqueous solutions and tannery wastewater. Batch experiments were conducted to evaluate the impact of adsorbent dosage (2–12 g/L for ABP and 5–40 g/L for AOP), contact time (15–150 min for ABP and 30–120 min for AOP), and pH (2–8 for all adsorbents). The study achieved maximum removal efficiency of 92.5% for ABP (6 g/L, pH 5, 90 min) and 96% for AOP (8 g/L, pH 2.8, 60 min). Adsorption kinetics followed a pseudo-second-order model, indicating chemisorption, and were best described by the Freundlich isotherm, suggesting multilayer adsorption. FTIR and TGA analyses confirmed structural and thermal modifications that enhanced adsorption capacity. These findings highlight the potential of ABP and AOP as sustainable, low-cost alternatives for chromium (III) removal, with AOP demonstrating superior performance due to its optimized surface properties and two-step carbonization process.

Due to their diverse spectrum of biological properties, compounds containing thymol or 1,2,3-triazole have attracted a lot of attention in the disciplines of organic synthesis, pharmaceutical and medicinal sciences. Here, a "click" chemistry was used to generate a series of heterocyclic compounds combining thymol and 1,2,3-triazole compounds 4–11 through the cycloaddition reaction of alkyne thymol 3 with aromatic azide, which was catalyzed by copper. Additionally, all manufactured items' insecticidal qualities were tested on Aphis gossypii nymphs and adults. Conversely, it is suggested that neonicotinoid chemicals are the most effective pesticides against aphids and a variety of other pests. Numerous pesticide chemicals are found to be new. Consequently, several thymol derivatives were chemically produced to function as neonicotinoids' counterparts, a large family of insecticides. The target compound 7 has the highest insecticidal bioactivity, with an LC₅₀ value of 1.97 mg/L. Notably, compounds 5–7 demonstrated excellent inhibition against Bacillus cereus and Escherichia coli more than standard antibacterial drugs (ciprofloxacin) at concentration (A = 1000, B = 3.000, C = 5000 ppm). This study makes the case for eliminating any compounds that might be employed in the future as antibiotics or insecticidal agents.

Nitrogen-doped diamondoids have emerged as promising nanoscale ligands due to their tunable electronic structures and the presence of lone electron pairs capable of forming non-covalent complexes with metal centers. This study presents a detailed computational investigation of complexes formed between N-doped diamondoids (adamantane, diamantane, and triamantane) and first-row transition metal cations (Fe^+/2+, Co^+/2+, Ni^+/2+, Cu ^+ /2+ , and Zn^+/2+). Geometry optimizations were performed using DFT at the ωB97XD/6–311+ +G(d,p) level, and interaction energies were calculated employing high-level ab initio quantum chemical methods, such as DLPNO-MP2, DLPNO-CCSD, and DLPNO-CCSD(T), using the aug-cc-pVTZ basis set with BSSE and relativistic corrections. All complexes exhibit strong non-covalent binding driven by the lone pair on the nitrogen dopant, with interaction energies ranging from − 58 to − 76 kcal/mol for monovalent and − 159 to − 266 kcal/mol for divalent metal cations. The interaction strength increases with the size of the diamondoid core, revealing the critical role of molecular surface area in stabilizing metal coordination. Spin state preferences were found to be metal-dependent and critical for accurate energetic predictions. Relativistic corrections were found to be essential for almost all complexes, significantly affecting binding energy predictions. The study also suggests the presence of cooperativity effects, where the structural and electronic features of the diamondoid ligands enhance lone pair–metal binding beyond additive contributions. These results position N-doped diamondoids as promising nanoscale ligands for the construction of spin-sensitive, catalytically active, and electronically tunable nanomaterials, offering insights into future applications in molecular electronics, sensing, and supramolecular design.

This article describes the preparation of [DABCO](SO₃H)₂CoCl₄, as a novel Co ion-containing ionic liquid, and its characterization using various techniques including FT-IR, XRD, TGA, EDX, ICP-OES, and FESEM synthesis. The catalytic potential of this ionic liquid was also explored in the synthesis of various heterocyclic compounds, including quinoxaline, 2,4,5-triarylimidazole, N,N′-diarylformamidine and benzazole (benzimidazole, benzothiazole, and benzoxazole) derivatives. The results demonstrate that the [DABCO](SO₃H)₂CoCl₄ can efficiently promote the synthesis of the mentioned compounds in extremely short reaction times with excellent yields under mild conditions. In addition, the catalyst can be easily separated and reused for multiple times without significant loss of its catalytic activity.

Isocyanide-based multicomponent processes are a blooming field of chemistry, owing to their century-long success. In contrast, recent developments in ultrasonic processes have had a significant impact, encouraging the development of innovative, straightforward, and environmentally friendly approaches to both novel and well-known chemical moieties. The use of ultrasonic conditions in multicomponent processes has supported several important and stimulating advancements in this area. This literature analysis provides a broad and critical overview of the advantages and drawbacks of using isocyanides in multicomponent ultrasonic reactions.

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A rapid and practical protocol was developed for synthesizing 6-bromo-2-substituted-3H-imidazo[4,5-b]pyridine derivatives under ultrasound irradiation for the first time. The protocol employs iminoester hydrochloride, which is highly effective in reacting with 2,3-diamino-5-bromopyridine, resulting in products with good yields and facilitating easy work-up in short reaction times. This method proved to be more efficient than others in terms of green chemistry. The inhibitory properties of all synthesized compounds against urease and acetylcholinesterase were evaluated. Among all newly synthesized compounds, 6(5)-bromo-2-(4-chlorobenzyl)-3H-imidazo[4,5-b]pyridine (2d) exhibited the best inhibitory activity, with an IC50 value of 9.00 ± 0.10 µg/mL against AChE. 6(5)-Bromo-2-(4-nitrobenzyl)-3H-imidazo[4,5-b]pyridine (2 g) has the best inhibition result with 15.85 ± 0.05 µg/mL IC₅₀ value against urease.

In this work, iodine-doped reduced graphene has been prepared via simultaneous iodine doping and reduction of graphene oxide by a facile heat treatment method. The iodinated graphene was characterized using Fourier-transform infrared spectroscopy, X-ray diffraction analysis, scanning electron microscopy, X-ray photoelectron spectroscopy, and Raman spectroscopy techniques. Iodine was demonstrated to incorporate into graphene network in the form of triiodide and pentaiodide. The applicability of the prepared iodine-doped reduced graphene was demonstrated for the protection of the hydroxyl group. Various carbohydrates, alcohols, and phenols were subjected to the acetylation reaction using acetic anhydride in the presence of a catalytic quantity of iodine-doped reduced graphene under solvent-free conditions at room temperature. The catalytic method described has a wide range of applications, proceeds under mild conditions, and the resulting products are obtained in high yields within a short reaction time. The catalyst shows high stability and can be reused without any considerable loss of activity.

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This study presents the development of an efficient and low-cost photocatalyst for methylene blue (MB) degradation using magnetite (Fe₃O₄) derived from natural iron sand combined with graphene oxide (GO). The Fe₃O₄ was synthesized via a co-precipitation method using iron sand from Glagah Beach, Indonesia, while the Fe₃O₄/GO composites were prepared through a sonochemical mixing process with varying GO content (0.050, 0.075, and 0.100 g). The structural and optical properties were characterized by XRD, HR-TEM, UV–Vis, and SEM–EDX. The photocatalytic performance was evaluated under UV light for 150 min, demonstrating that the composite with 0.100 g GO achieved the highest MB degradation efficiency of 99.72%. This work demonstrates the potential of natural-resource-based Fe₃O₄/GO composites as sustainable photocatalysts for water treatment applications.