In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

A new Azo‐Schiff base ligand L was prepared by reaction of m‐hydroxy benzoic acid with (Schiff base B) of 3‐[2‐(1H–indol‐3‐yl)‐ethylimino]‐1.5‐dimethyl‐2‐phenyl‐2,3‐dihydro‐1H‐pyrazol‐4‐ylamine. This synthesized ligand was used for complexation with different metal ions like Ni(II), Co(II), Pd(II) and Pt(IV) by using a molar ratio of ligand: metal as 1:1. Resulted compounds were characterized by NMR (¹H and ¹³C), UV–vis spectroscopy, TGA, FT‐IR, MS, elemental analysis, magnetic moment and molar conductivity studies. The activation thermodynamic parameters, such as ΔE*, ΔH^*, ΔS^*, ΔG^*and

In the theoretical part, removal of direct yellow 8 (DY8) from water solution was accomplished using Bentonite Clay as an adsorbent. Under batch adsorption, the adsorption was observed as a function of contact time, adsorbent dosage, pH, and temperature. The equilibrium data were fitted with the Langmuir and Freundlich adsorption models, and the linear regression coefficient R2 was used to determine the best fitting isotherm model. thermodynamic parameters of the ongoing adsorption mechanism, such as Gibb's free energy, enthalpy, and entropy, have also been measured. The batch method was also used for the kinetic calculations, and the day's adsorption assumes first-order rate kinetics. The kinetic studies also show that the intrapar

New Azo ligands HL1 [2-Hydroxy-3-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1-naphth aldehyde] and HL2 [3-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)diazenyl)-2-hydroxy-1-naphthaldehyde] have been synthesized from reaction (2-hydroxy-1-naphthaldehyde) and (5-amino-1,3,4-thiadiazole-2-thiol) for HL1 and (4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one) for HL2. Then, its metal ions complexes are synthesized with the general formula; [CrHL1Cl3(H2O)], [VOHL1(SO4)] [ML1Cl(H2O)] where M = Mn(II), Co(II), Ni(II) and Cu(II), and general formula; [Cr(L2)2 ]Cl and [M(L2)2] where M = VO(II), Mn(II), Co(II), Ni(II) and Cu(II) are reported. The ligands and their metal complexes are characterized by phisco- chemical spectroscopic

4-((2-hydroxy-3,5-dinitrophenyl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one was produced through the reaction of diazonium salt from 4-amino antipyrine with 2,4-dinitrophenol. This ligand is examined by (UV-Vis, FTIR,1H,13CNMR, and LC-Mass) spectral techniques and micro elemental analysis (C.H.N.O). Co(II), Ni(II), Cu(II), and Zn(II) complexes were also performed and depicted. Metal chelates were distinguished by utilizing flame atomic absorption, infrared analysis, and elemental, visible, as well as ultraviolet spectroscopy, in addition to conductivity and magnetic quantification. Methods of mole ratio and continuous contrast have been studied to determine the nature of the compounds. Beer's law was followed throughout a co

New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan

A new azo dye, 5,5-[1,2-phenylenebis(2,1-biazenediyl)]bis[8-quinolino], was synthesized by reacting the diazonium salt of o-phenylenediamine with 8-hydroxyquinoline. The ligand was subsequently used to prepare a series of metal complexes with V(IV), Fe(III), Cr(III), Mn(II), Mo(VI), and Ru(III). The ligand was characterized using 1H and 3C-NMR spectroscopy, while the metal complexes were analyzed using UV-Vis, FT-IR, and mass spectrometry, along with thermal analysis (TGA, DSC), (C.H.N.), conductivity measurements, magnetic susceptibility, and metal and chlorine content analysis, the results indicated that the ligand exhibits tetracoordination. The complexes predominantly formed octahedral geometries, except for the vanadium complex, which

In this work, enhancement to the fluorescence characteristics of laser dye solutions hosting highly-pure titanium dioxide nanoparticles as random gain media. This was achieved by coating two opposite sides of the cells containing these media with nanostructured thin films of highly-pure titanium dioxide. Two laser dyes; Rhodamine B and Coumarin 102, were used to prepare solutions in hexanol and methanol, respectively, as hosts for the nanoparticles. The nanoparticles and thin films were prepared by dc reactive magnetron sputtering technique. The enhancement was observed by the narrowing of fluorescence linewidth as well as by increasing the fluorescence intensity. These parameters were compared to those of the dye only and the dye solution

In this study, gold nanoparticle samples were prepared by the chemical reduction method (seed-growth) with 4 ratios (10, 12, 15 and 18) ml of seed, and the growth was stationary at 40 ml. The optical and structural properties of these samples were studied. The 18 ml seed sample showed the highest absorbance. The X- ray diffraction (XRD) patterns of these samples showed clear peaks at (38.25^o, 44.5^o, 64.4^o, and 77.95^o). The UV-visible showed that the absorbance of all the samples was in the same range as the standard AuNPs. The field emission-scanning electron microscope (FE-SEM) showed the shape of AuNPs as nanorods and the particle size between 30-50 nm. Rhodamine-610 (RhB) was prepared at 10<