https://kujss.uokirkuk.edu.iq/ Kirkuk Journal of Science en daily 1 Mon, 01 Jun 2026 00:00:00 +0330 Mon, 01 Jun 2026 00:00:00 +0330 https://kujss.uokirkuk.edu.iq/article_191968.html A new Series of binuclear macrocyclic Schiff base complexes with the general formula [M2LCl4], (M = Mn (Ⅱ), Fe(Ⅱ), Co(Ⅱ), Ni(Ⅱ), Cu(Ⅱ), Zn(Ⅱ))was synthesized and characterized, the macrocyclic ligand L = (2Z,21Z)-3,10,14,21-tetraaza-1,12(1,4)-dibenzenacyclodocosaphane-2,10,13,21-tetraene)was obtained through a 2:2 condensation reaction of Terephthalaldehyde with Hexamethylenediamine ,forming a stable N₄ macrocycle. The synthesized compounds are characterized by FT-IR, UV–Vis, atomic absorption spectroscopy (AAS), molar conductivity, magnetic susceptibility measurements, and ¹H and ¹³C NMR spectroscopy. The combined spectroscopic, analytical, and magnetic data are consistent with a tetrahedral environment around the metal centers for all complexes except the Cu(Ⅱ)complex which exhibits a square planar geometry. The complexes exhibit non-electrolytic behavior in solution, as inferred from molar conductivity measurements. The disc diffusion method was used to evaluate the antibacterial activity of the Schiff base ligand and its metal complexes. The result demonstrated that metal coordination significantly enhances the ligand's capacity to inhibit the growth of both Gram-positive and Gram-negative bacteria (Staphylococcus aureus, Escherichia coli and Klebsiella pneumoniae). Density functional theory (DFT) calculations were performed at the B3LYP level using the LANL2DZ basis set for the metal atoms and 6-311++G(d,p) for the non-metal atoms. The calculations provided optimized geometries, HOMO–LUMO energies, and thermodynamic parameters, which supported the experimental results and offered further insight into the metal–ligand interactions governing the stability and reactivity of the complexes. https://kujss.uokirkuk.edu.iq/article_191969.html This study investigates the synthesis and characterization of indole derivatives (C17H15N3O) and C17H14BrN3O employing the Density Functional Theory. Experimental characterization using both Infrared and Ultraviolet-Visible techniques was done on synthesized compounds resulting from the formation of hydrazones and yielding information on functional groups, electronic transitions, and structural characteristics. DFT/B3LYP calculations using both (STO-3G*) and (3-21G) basis sets were used for the molecular geometry optimization, Mulliken charge distribution, vibrational spectral simulations, and orbital energies. From the comparison of the two basis sets, it was indicated that the (3-21G) can produce results closer to the experimental results, especially for bond length, vibrational frequency, and electronic transitions. Accordingly, the combined use of both methods provides for the assignment of structural parameters with the utmost precision, charge distribution interpretations with utmost reliability, and a better understanding of molecular stability. This combined approach further emphasizes the role played in computational chemistry to supplement and establish spectroscopic observations of systems made of heterocycles such as indole derivatives. We observe good agreement between the theoretical and experimental results regarding the structural and electronic properties, where ( UV-Vis absorption spectrum (Theo) (DFT/B3LYP, STO-3G*-268.95 nm, 3-21G -282.92 nm, expt -282 nm) for the first compound and ((Theo)(DFT/B3LYP, STO-3G*-286.85nm, 3-21G -289.24 nm,expt -288 nm)) for the second compound. https://kujss.uokirkuk.edu.iq/article_191971.html Abstract-In this study, fine CoₓFe₃₋ₓO₄ nanoparticles with cobalt concentrations (0.2 ≤ x ≤ 0.8) were synthesized using a simple one-step co-precipitation method. The effects of cobalt substitution were studied using X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FTIR), and vibrating sample magnetometry (VSM). The synthetic results revealed the formation of a cubic spinel structure at medium concentrations, with crystals ranging from 14 to 21 nm, accompanied by the formation of secondary phases, including hematite (α-Fe₂O₃) and cobalt oxide (CoO/Co₃O₄). EDX examination, confirmed the elemental composition, and uniform distribution of the constituent elements, whereas (FTIR) spectra, validated the distinctive metal–oxygen vibrations of the spinel structure. Magnetic measurements revealed saturation magnetization values ranging from 0.109 to 2.51 emu.g-1. The samples exhibited soft magnetic behavior. This is attributed to the nanoscale effect. The nanoparticles exhibited antibacterial activity with an inhibition zone diameter 25 mm against S. aureus and E. coli, which enhances their use in technical and medical applications. https://kujss.uokirkuk.edu.iq/article_191972.html This study presents a simple and accurate analytical determination of the quantity of certain anti-inflammatory drugs of the fluoroquinolone class, specifically Levofloxacin, in its pure form and in pharmaceutical preparations. This study uses the cloud point extraction method, which is the reaction of the drug with namely Ferric (III) ions in FeCl3 salt, in the presence of the active surface Triton X-114. The used method showed excellent linearity in the range of 5-45 μg/ml at a wavelength of 386 nm, with high accuracy and sensitivity. This is evident from the limit of detection (LOD) of 1.346 μg/ml and the limit of quantification (LOQ) of 4.055 μg/ml. The application of this method to commercial tablet formulations and intravenous injections resulted in high recovery rates RSD%. https://kujss.uokirkuk.edu.iq/article_192002.html The study aims to determine the ideal starting value of eccentricity for satellites affected by atmospheric drag using Heun's method. Several altitudes from perigee were chosen for the satellites impacted by atmospheric drag. The process of transforming position and velocity components into dimensional and directional elements was described along with Heun's method. Based on the dimension and form of the orbit, the results showed that Heun's method is effective at very low values for eccentricity, less than or equal to 0.0000456. The results of the dimensional elements dropped rapidly, particularly in the next several days. The directional elements (Euler’s angles) were not affected using eccentricity at any given value. Over time, the semi-major axis displays secular declining behavior, whereas the eccentricity exhibits periodic falling behavior. The results demonstrated excellent matching with previously published data using the Adams-Bashforth and Runge-Kutta methods.