Eight different Dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, 2–9, have been synthesised and characterised, where group R=CH3 (L2), OCH3 (L3), COOH (L4), F (L5), Cl (L6), CN (L7), H (L8) and CF3 (L9). The single crystal X-ray structure was determined for the L3 which was complemented with Density Functional Theory calculations for all complexes. The structure exhibits a distorted octahedral geometry, with the two triazole ligands coordinated to the iron centre positioned in the equatorial plane and the two chloro atoms in the axial positions. The values of the FeII/III redox couple, observed at ca. −0.3 V versus Fc/ Fc+ for complexes 2–9, varied over a very small potential range of 0.05 V. The observation that the different R substituents have virtually no effect on the values of the FeII/III redox couple for all eight complexes 2–9, is explained by the character of the highest molecular orbitals of complexes 2–9, which do not show any communication of electron density between the various ligands and the metal Fe. However, the HOMOs of the free ligands L2 – L9, display extended π-character over the entire ligand, explaining the sensitivity of the 1H NMR C–H-triazole peak, which is dependent on the electron donating/withdrawing power of the R substituent attached to the 2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl]pyridine ligands.
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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl
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SUMMARY. – Nanocrystalline thin fi lms of CdS are deposited on glass substrate by chemical bath deposited technique using polyvinyl alcohol (PVA) matrix solution. Crystallite size of the nanocrystalline films are determining from broading of X-ray diffraction lines and are found to vary from 0.33-0.52 nm, an increase of molarity the grain size decreases which turns increases the band gap. The band gap of nanocrystalline material is determined from the UV spectrograph. The absorption edge and absorption coefficient increases when the molarity increases and shifted towards the lower wavelength.
Nano γ-Al2O3 support was prepared by co-precipitation method by using different calcination temperatures (550, 600, and 750) oC. Then nano NiMo/γ-Al2O3 catalyst was prepared by impregnation method were nickel carbonate (source of Ni) and ammonium paramolybdate (source of Mo) on the best prepared nano γ-Al2O3 support at calcination temperature 550 oC. Make the characterizations for prepared nano γ-Al2O3 support at different temperatures and for nano NiMo/γ-Al2O3 catalyst like X-ray diffraction, X-ray fluorescent, AFM, SEM, BET surface area, and pore volume.
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... Show MoreToday, dimethyl ether (DME) is changing to ordinarily worn as a superb aerosol propellant and refrigerant for its eco-friendly characteristics. Lately, with the development of novel chemical energy in the coal industries, it has become a fascinating field of research as an alternative green fuel for diesel machines due to the high cetane number. The DME synthesis processes include catalytic dehydrating methanol in an adiabatic fixed-bed reactor. In this study, to investigate the chemical conditions of the methanol dehydration reaction, CFD simulations of the adiabatic reactor have been assessed. The advantage of the work is a sensitivity analysis was run to find the effect of pressure, kinetics, and velocity on the reactor performan
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Abstract: Colloidal gold nanoparticles (ringworm Palm or in the form of paper willow) have been prepared from HAuCl4 containing aqueous solution by hot chemical reduction method. The colloidal gold nanoparticles were characterized by SEM, EDX, and UV-VIS absorption spectroscopy. It was found that the variation of reduction time from boiling point affects the size of the nanoparticles and also in chemical reduction approach the size of nanoparticles can be controlled by varying the amount of variation the volume of reductant material with respect to the volume of HAuCL4.
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The purpose of this research work is to synthesize conjugates of NSAIDs (ibuprofen, and naproxen) with sulfadiazine as possible mutual prodrugs to overcome the local gastric irritation of NSAIDs with free carboxyl group by formation of ester linkage that supposed to remain intact in stomach and may hydrolyze in intestine chemically or enzymatically; in addition to that attempting to target the synthesized derivative to the colon by formation of azo bond that undergo reduction only by colonic bacterial azoreductaze enzyme to liberate the parent compound to act locally (treatment of inflammation and infections in colon)
Copper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the
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