Journal of the Iranian Chemical Society最新文献

The water splitting activity of (111) TiO₂ monolayer nanosheet and its mono and co-doped forms has been investigated by the periodic density functional theory (DFT) calculations. Upon Zr⁴⁺ mono-doping and even increasing the concentration of Zr⁴⁺ dopant, the band gap of the (111) TiO₂ monolayer becomes wider than that of the corresponding pure monolayer (3.9 eV), which reduces the photocatalytic efficiency. Fortunately, (S²⁻, Se²⁻, and Te²⁻) mono-doping and their increased concentration can effectively decrease the band gap by introducing midgap states above the valence band edge for the relevant monolayers. Moreover, the (Zr⁴⁺-S²⁻), (Zr⁴⁺-Se²⁻), and (Zr⁴⁺-Te²⁻) co-doping leads to a narrowed band gap and enhances the visible-light photoactivity of the (111) TiO₂ monolayer. Among considered monolayers, the Te²⁻-doped and (Zr⁴⁺-Te²⁻) co-doped (111) TiO₂ monolayers are the most desirable photocatalysts for hydrogen generation in this work.

Three new binary acidic deep eutectic solvents (DESs) were derived from tetrabutylammonium bromide (TBAB) as a hydrogen bond acceptor (HBA) coupled with azelaic acid (AzA), benzilic acid (BeA) and boric acid (BoA) as hydrogen bond donors (HBD). In order to draw the complete phase diagram and find the molar ratios in which the DESs are formed, HBA and HBDs were mixed together in the full range of molar ratios and their thermal behavior (by differential scanning calorimetry method) and stability were investigated. The activity coefficient models including Wilson, NRTL and regular solution were applied to correlate the measured solid–liquid equilibrium data. FT–IR and NMR analysis were used to investigate the chemical structures, occurrence the hydrogen bond formation between the DESs constituents and purity of the prepared DESs. Physicochemical properties of these DESs including melting point, density, and speed of sound, conductivity and refractive index were measured at different temperatures. The performance of these new DESs were successfully evaluated for the dissolution of four metal oxides including PbO, CuO, Fe₂O₃ and ZnO and the obtained solubility values were compared with the reported literature data.

Synthesis and properties of tetrahydroxy substituted zinc phthalocyanine is reported. UV–Visible spectrum for the aggregation properties of the compound and fluorescence properties were examined by excitation, emission spectra. This complex was an inhibitor of butyrylcholinesterase (BChE), α-Gly, α-Amy, and acetylcholinesterase (AChE) enzymes for tetra- hydroxy phthalocyaninato zinc (II) 3 with IC50 values of 49.18 μM for α-Amy, 110.85 μM for BChE, 35.13 μM for α-glycosidase and 54.63 μM for AChE, respectively. On the otherside, within the scope of computational study, in vitro activity behavior and states of the related complex, which cannot be explained experimentally, were evaluated at atomic level. The pharmacodynamics properties of the complex (3) were elucidated by molecular docking against four target enzymes, AChE, BChE, α-Gly and α-Amy. After that, its potential drug candidate was investigated based on its pharmacokinetic properties with help of in silico-ADMET analysis. As a result of all the applications, a desired goal in medicinal chemistry was to develop new, reliable and safe cholinesterase and α-glycosidase inhibitors with high efficacy.

Three novel rod-like molecules containing a bisthienylethene as π-conjugate rigid core with a different type of terminal functional atom (H, Cl, Br) were constructed by using Suzuki coupling and Knoevenagel reactions. The effect of the terminal functional atom on self-assembly behaviors in both bulk state and solution states and solid structures was investigated by using differential scanning calorimetry, polarized optical microscopy, small-angle X-ray scattering diffraction, density functional theory calculations and field-emission scanning electron microscopy. The non-halogen substituted compound and chlorinated compound are non-mesogen, whereas the brominated compound can self-assemble into a monotropic single-layer smectic A phase. The non-halogen substituted compound cannot form organogel in the common organic solvents, the chlorinated compound can form yellow-green fluorescent oragnogels in ethyl acetate and acetone, with rod-like morphology and brominated compound can form yellow-green, yellow or orange fluorescent oragnogels in ethyl acetate, acetone, 1,4-dioxane and toluene with sheet-like morphology. In addition, the terminal halogen atom induced great changes in the orderliness of solid morphology. Therefore, tuning terminal halogen atom could well lead to the transition of self-assembly behaviors in bulk state and solution state, which provides a way to obtain different self-assembly materials.

Agricultural environmental pollution needs to be reduced in our future. The biggest obstacles to preventing this situation are that agricultural inputs such as synthetic fertilizers increase product yield and scattered agricultural areas. This study involves the optimization of the production process of an easy-to-apply organic fertilizer with high nutritional value by subjecting bat guano, one of the valuable organic fertilizers, to anaerobic digestion together with cattle manure. Response surface method Box-Behnken design, a statistical model, was used for process optimization. The process input parameters were temperature, cattle manure, and bat manure, and the response value was considered as 2% total nitrogen. As a result of the optimization for a total nitrogen value of 2%, the optimum mixture ratio was determined as cattle manure 77.0448%, bat manure 12%, and temperature 40 °C. Analysis results showed that the addition of bat manure increased the N, P, K, and humic and fulvic acid values in the fertilizer. The study revealed that strong organic fertilizers can be used to increase the value of cattle manure organically. It also offers very promising results based on reducing agricultural pollution and ensuring agricultural sustainability.

New triheteroyclic compounds containing quinazolinone, thiophene, andthiadiazole /thiazolidinone structureswere synthesized and characterized by FT-IR, ¹H–NMR, and¹³C–NMRspectral data. The new compounds’ inhibitory activities on urease and acetylcholinesterase were assessed. All triheterocyclic compounds with thiadiazole ring have urease and acetylcholinesteraseinhibitory activities.Especially compound 5a; 3-[(5-(phenylamino)-1,3,4-thiadiazol-2-yl]methyl-2-(thiophen-3-ylmethyl)quinazolin-4(3H)-onehas the best urease inhibition result with 13.30 ± 0.15 µg/mL IC₅₀ value, and it also has the best acetylcholinesterase inhibition with 20.30 ± 0.15 µg/mL IC₅₀ value.

Since drug release behavior depends on the interaction between the drugs and carriers, the present work is to study the drug delivery system based on magnesium aluminum layered double hydroxides containing europium (MgAl-Eu-LDH) for chlorogenic acid (CGA). Various characterizations, including X-ray diffraction (XRD), infrared spectrum, zeta potentials, UV–Vis absorption spectrum, scanning electron scanning electron microscope equipped with energy-dispersive X-ray spectroscopy (SEM–EDS), CHN elemental analysis, and fluorescent spectra, were employed to investigate the drug delivery system. Results revealed that the CGA was loaded into MgAl-Eu-LDH. The drug delivery system based on MgAl-Eu-LDH exhibited more slow and sustained release of CGA compared with that of the previous methotrexate or 5-fluorouracil, and the drug release experiment can be reproducible. Moreover, the MgAl-Eu-LDH showed different fluorescence before loading CGA, during loading CGA, and after releasing CGA. These results may provide a reference for the development of CGA drug delivery systems with slow and sustained release.

An unexpected and selective synthetic technique was devised for 3-bromo-2-arylimidazo[1,2-a]pyridine and 3-formyl-2-arylimidazo[1,2-a]pyridine derivatives synthesis, utilizing DMSO and copper(II) bromide under time-controlled settings. Initially, the imidazopyridines underwent bromination, followed by the subsequent conversion of the brominated imidazopyridines into formylated imidazopyridines. This innovative technique has various advantages over previous ones, such as sequential synthesis of brominated and formylated imidazo[1,2-a]pyridines and, for the first time, utilizing CuBr₂ and DMSO as dual active agents simultaneously. This practical process can moreover produce two widely used products in the medical and pharmaceutical realm which increases its efficiency and adaptability.

Heavy metal pollution has become an increasingly prominent problem. Consequently, adsorbents with high heavy metal removal efficiency using a convenient synthesis method have to be developed urgently. The magnesium carbonate hydroxide microsheets modified activated carbon fiber (MCH@ACF) was prepared by a facile in situ hydrothermal method. The results of the characteristic of MCH@ACF indicated that a large amount of magnesium carbonate hydroxide porous microsheets is densely arranged on the surface of ACF. The Mn²⁺, Cu²⁺, Pb²⁺, and Cr₂O₇²⁻ ions adsorption kinetics of the MCH@ACF could be fitted with the pseudo-second-order model, and the results indicate the fast adsorption rate. The Mn²⁺, Cu²⁺, and Pb²⁺ ions adsorption on the MCH@ACF follow the Langmuir model, while the Cr₂O₇²⁻ adsorption on the MCH@ACF follows the Freundlich model. The theoretical adsorption capacity of the Mn²⁺, Cu²⁺, Pb²⁺, and Cr₂O₇²⁻ ions on the MCH@ACF is 558.6 mg/g, 1591.7 mg/g, 1802.8 mg/g, and 125.7 mg/g, respectively. The heavy metal ions removal performance of MCH@ACF under different pH conditions has been studied. Furthermore, the adsorption mechanism could be ascribed to the binding of heavy metal ions with carbonate or hydroxyl group. The results indicated that the MCH@ACF can be used as the potential suitable candidate for heavy metal removal.

Gold-coated magnetic iron oxide nanoparticles (ION) (Fe₃O₄@Au) were synthesized and utilized as catalyst for alcohol oxidation with tert-butyl hydroperoxide (TBHP). First, iron oxide magnetic nanoparticles (Fe₃O₄) were prepared and finally coated with a thin layer of gold. Structure and composition of Fe₃O₄@Au nanocatalyst were characterized by XRD, TGA, and FT-IR analysis. Size and morphology and size of particles were determined through TEM. Surface properties and topographies of coated nanoparticles were investigated by the AFM technique. The magnetic properties of Fe₃O₄ and Fe₃O₄@Au nanoparticles were measured by VSM technique. After confirming the structure of gold-coated magnetic ION, its performance for the oxidation of various aliphatic and aromatic alcohols with TBHP was studied in water. Finally, the reusability of Fe₃O₄@Au nanocatalyst was evaluated after five consecutive cycles in the 4-methoxybenzyl alcohol oxidation. The measured results revealed that the gold-coated iron oxide magnetic nanoparticles can be reused well in the oxidation processes of alcohols with high efficiency.