Journal of the Iranian Chemical Society最新文献

In the present work, the performance of monolayer (100) and (111) TaON nanosheets complexed with 4-[2-[4-(dimethylamino)phenyl]diazenyl]-benzoic acid (para-methyl red) dye molecules as dye-sensitized solar cells (DSSCs) was investigated and compared with that of the dye/(101) TiO₂ nanosheet complex using both periodic and non-periodic approaches. The calculated interaction and binding energies indicated that the dye/TaON nanosheet complexes are more stable than the dye/TiO₂ counterparts. Natural Bond Orbital (NBO) and Partial Density of States (PDOS) analyses revealed that the HOMO of the dye/nanosheet complexes is primarily composed of occupied orbitals of the dye molecule, while the LUMO is dominated by unoccupied orbitals of the nanosheets. Furthermore, the dye/(100) TaON nanosheet complex exhibited the narrowest band gap among the studied systems. These findings suggest that DSSCs synthesized by complexing the dye molecule with the (100) TaON nanosheet possess superior solar cell performance compared to those based on the dye/(101) TiO₂ nanosheet complex.

Chemocatalytic transformation of lignocellulosic biomass into platform chemicals and fuels is a promising alternative to conventional fermentation techniques. It is an efficient and economical way to produce chemicals and fuels. Metal-based composites are efficient catalysts due to enhanced surface-active sites. In this study, lead (Pb)-modified bimetallic oxide heterogeneous catalysts Pb/W-ZnO, PbO/Y₂O₃, and PbO/γ-Al₂O₃ were prepared by the wet impregnation method for the direct transformation of sugarcane bagasse cellulose into lactic acid. Cellulose was extracted from sugarcane bagasse using an autoclave-assisted sequential (alkali and acidic) pretreatment. The prepared catalysts, cellulose, and lactic acid were characterized. The concentration of acidic sites of Pb/W-ZnO, PbO/Y₂O₃, and PbO/γ-Al₂O₃ was found to be 3.0, 1.1, and 0.9 mmol/g, respectively. The optimum yield of cellulose was achieved at 62%. Chemocatalytic transformation of extracted cellulose was performed using a Teflon-lined autoclave at 245 °C. The maximum yield of 57.8% lactic acid from sugarcane bagasse cellulose was achieved using Pb/W-ZnO. Lactic acid was not detected when PbO/Y₂O₃ and PbO/γ-Al₂O₃ catalysts were used. This confirms that the enhanced acidic sites of Pb/W-ZnO catalyzed the direct transformation of cellulose into lactic acid. The heterogeneous Pb/W-ZnO catalyst efficiently transformed sugarcane bagasse-derived cellulose into lactic acid, proving to be a facile, efficient, and cost-effective catalyst for lactic acid production.

Electrochemical reduction of 4-nitropyridine-N-oxide (1) is a promising method for synthesising nitrogen-containing compounds, particularly those with pharmaceutical and fine chemical applications. The process can be finely tuned to produce various products, depending on the electrochemical conditions and the specific reagents used. Consequently, in this study the electrochemical reduction of 4-nitropyridine-N-oxide (1) in a buffered acetonitrile solution using carbon electrodes in a simple undivided cell has been investigated and leaded to the formation of several interesting products. The findings indicated, the electroreduction of 4-nitropyridine-N-oxide forms an unstable intermediate that is converted to 4,4'-(1-oxido diazene-1,2-diyl)bis(pyridine N-oxide) (P1) via a paired electrosynthesis process. Also, α and J₀ were evaluated as essential kinetic parameters associated with the irreversible cathodic electron-transfer process of 4-nitropyridine N-oxide (1). Additionally, the reduction of 1 in the presence of aryl sulfinic acid derivatives results in the synthesis of novel sulfonamides, (4-methylphenyl) sulfonamido)pyridine N-oxide (P2) and 4-(phenyl sulfonamide)pyridine N-oxide (P3). The structure of synthesized compounds was confirmed using ¹HNMR, ¹³CNMR, MS, and infrared (IR) spectroscopy.

Graphical Abstract

Copolymers were synthesized via aqueous chemical oxidative polymerization using aniline (An) and diphenylamine (DPA) as monomers. These copolymers were doped in an acidic medium using hydrochloric acid (HCl) and ammonium persulfate (APS) as the initiators. Multiple analytical techniques characterized the synthesized copolymers, including UV-visible (UV-Vis) spectroscopy, Fourier-transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), and field-emission scanning electron microscopy (FESEM) for morphological analysis. Absorption peaks at 357 and 602 nm confirmed π–π* and n–π* transitions, contributing to conjugation within the polymer backbone. The XRD patterns indicated the amorphous nature of the copolymers, while the FTIR spectra revealed the presence of quinoid and benzenoid rings. SEM imaging revealed a layered structure with smooth surfaces, agglomerated particles, and one-dimensional fiber-like or tubular growth. The thermal degradation behavior was examined using thermogravimetric (TG) analysis. The copolymers were soluble in dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) but insoluble in water and partially soluble in ethanol. The electrical properties confirmed the semiconductor characteristics, with conductivities in the range of 10^− 4 Scm^− 1. The conductivity of HCl-doped poly(An-co-DPA) shifted when exposed to ammonia, enabling the detection of the ammonia concentration. The copolymers demonstrated good thermal sensing properties at temperatures up to 55 °C. Improvements in the sensor performance are expected through refined sensor design, including optimized polyaniline morphology, adjusted doping levels, and fine-tuned operational conditions. These improvements are expected to enhance the effectiveness of the sensors for various applications.

A new Schiff base, “ethyl 4-((4-hydroxybenzylidene)amino)benzoate” (EHAB) has been synthesized by condensing ethyl-4-aminobenzoate with 4-hydroxybenzaldehyde using ethanol. The synthesized Schiff base was characterized using various analytical techniques, including elemental (C, H, and N) analysis, UV–Visible spectroscopy, FT-IR, multinuclear (¹H and ¹³C) NMR, and TGA/DSC measurements. The Schiff base was further investigated for its DNA-binding affinity. The results indicate that the entitled compound has a moderate binding constant value and binds through an intercalation mode. Computational studies were performed using density functional theory at the B3LYP//def2-TZVP level to investigate structural properties, molecular electrostatic potential (MEP) maps, and infrared and UV-Visible absorption properties. Additionally, the binding of the Schiff base with DNA was evaluated through molecular docking studies, which yielded a binding score of – 6.68 kcal/mol.

This study reports the development of a 1,5-diphenylcarbazide (DPC)-functionalized starch thin film as a colorimetric sensor for chromium (VI) detection via naked-eye detection and /or UV–Vis spectrophotometer. This sensor was fabricated using a starch film as a solid support, in which DPC was embedded as a reagent. It acted as a colorimetric substrate, resulting in the formation of a pinkish-red hue in acidic conditions. The surface morphology of the colorimetric sensor was assessed using Fourier-transform infrared (FT-IR) spectroscopy, field emission scanning electron microscope (FE-SEM), and energy-dispersive X-ray (EDX) spectroscopy analytical methods. To obtain the highest extraction recovery and reliability, some of the main parameters were optimized. The film was used in conjunction with a spectrophotometer or naked eye, providing a linear range in the range of 0.15-10 mg L^− 1, with determination coefficient R² = 0.9906. The limit of detection and quantification were calculated to be 0.05 and 0.15 mg L^− 1, respectively. The obtained film was successfully applied to the identification and determination of chromium in leather samples with good recoveries.

Antibiotics are among the most prevalent drug pollutants found in water and wastewater. Adsorption is a physical process used to remove antibiotics and transfer them without degrading them from one phase to another. This study investigated the adsorption behavior of the imipenem antibiotic molecule as an aqueous pollutant on graphene-based adsorbents using molecular dynamics (MD) simulation. For this objective, graphene oxide (GO) and reduced graphene oxide (rGO) were considered as adsorbent. In addition, the effect of pH on antibiotic adsorption was investigated. In all simulations, water was utilized as the solvent, and solutions with pH values of 0.1, 2, 7, 12, and 13.9 were generated. According to simulation studies, the ideal pH for imipenem adsorption was 7. All simulations were conducted at 25 ° C and 1 atm of pressure. In a vacuum, simulations were conducted to determine the distance between the centers of mass (COM) of imipenem-GO and imipenem-rGO, which was calculated to be 7.6 (Å) and 5.7 (Å), respectively. Radial distribution function (RDF) curves revealed that the carboxyl functional group plays a key role in the adsorption process and that electrostatic forces were the main force between imipenem molecules and both adsorbent sheets. In addition, GO absorbed imipenem more efficiently than rGO due to its better dispersion in water.

This work focuses on the preparation and characterization of new copper(I) Schiff base complexes, [Cu(L^C)I]_n (L^C = N, N´-bis(4-chlorobenzylidene)ethane-1,2-diamine), [Cu(L^B)I]_n (L^B = N, N´-bis(4-bromobenzylidene)ethane-1,2-diamine), and [Cu(L^N)I]_n (L^N = N, N´-bis(4-nitrobenzylidene)ethane-1,2-diamine). A one-dimensional polymeric structure of [Cu(L^B)I]_n was confirmed through single-crystal X-ray diffraction (SC-XRD) analysis. The copper atom is coordinated in a distorted tetrahedral fashion by a Schiff base ligand and two iodide ions. Hirshfeld surface analysis is done to explore intermolecular interactions in terms of interatomic contacts. Electrochemical studies revealed that these Cu complexes undergo quasi-reversible oxidation (involving Cu^II/Cu^I redox couple) under experimental conditions. Also, the results of cyclic voltammetry (CV) investigations disclosed that the redox reaction of [Cu(L^B)I]_n and [Cu(L^N)I]_n are more reversible than [Cu(L^C)I]_n.

Three-component reaction between arylglyoxals, barbituric/thiobarbituric acid and ammonium/potassium thiocyanate led to the synthesis of ammonium barbiturate/thiobarbiturate and potassium barbiturate derivatives in high yields. All reactions were carried out in ethanol as a safe solvent without the use of a catalyst. The stable solid products were easily isolated and purified by washing with water and ethanol without the need for chromatographic methods. The structures of the products were confirmed by ¹H, ¹³C-NMR, IR, and elemental analysis.

A novel thiocyanic-cobalt(II) complex, [Co(NCS)₄(C₆H₁₅N₂)₂], was successfully synthesized by reacting CoCl2·6H2O with 1-Ethylpiperazine and KSCN via an ambient temperature evaporation method. The complex was thoroughly characterized using a suite of experimental and computational techniques, including Single Crystal X-ray Diffraction SC-XRD, FTIR}$ and UV-Vis spectroscopy, ATG-ATD/DSC thermal analysis, Hirshfeld Surface Analysis HSA, impedance spectroscopy, and biological assays (antimicrobial activity and molecular docking). SC-XRD revealed that the complex crystallizes in the monoclinic system with the P2₁ space group, featuring a tetrahedral Co(II) coordination environment. HSA confirms that the structure is primarily stabilized by strong N—H…S hydrogen bonds. UV-Vis and FTIR analyses were consistent with the crystal structure, while thermal analysis demonstrated stability up to 28 °C before decomposition in the [28–600]°Crange.Crucially, impedance spectroscopy revealed fascinating electrical behavior, yielding a high AC conductivity of 1.2 10^− 4S/cm at 450 K, which strongly suggests the complex is a promising component for electronic chip applications under specific conditions. Furthermore, the complex exhibits significant dual biological activity: molecular docking against the malaria protein 7F3Y confirmed a stable and specific interaction with a remarkable binding affinity of -8.5 kcal/mol. In parallel, the complex displayed potent antimicrobial activity, notably acting as an inhibitor against Staphylococcus aureus with a minimum inhibitory concentration MIC of 3.125 g/mL. These combined findings position the [Co(NCS)₄(C₆H₁₅N₂)₂] complex as a versatile, multi-functional material with strong potential in both electronics and pharmaceutical development.