Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
This work is divided into two parts first part study electronic structure and vibration properties of the Iobenguane material that is used in CT scan imaging. Iobenguane, or MIBG, is an aralkylguanidine analog of the adrenergic neurotransmitter norepinephrine and a radiopharmaceutical. It acts as a blocking agent for adrenergic neurons. When radiolabeled, it can be used in nuclear medicinal diagnostic techniques as well as in neuroendocrine antineoplastic treatments. The aim of this work is to provide general information about Iobenguane that can be used to obtain results to diagnose the diseases. The second part study image processing techniques, the CT scan image is transformed to frequency domain using the LWT. Two methods of contrast
... Show MoreA first step in this research was to synthesize Schiff's bases(1-3)using an Amoxcilline intensification reaction with different aromatic aldehydes in absolute ethanol. In benzene and refluxing conditions,Schiff's bases were cyclized with succinic and Phthalic anhydride to give a new sequence of 1,3-oxazepine derivatives(4-6) and (7-9),respectively.The last step,cyclization reactions with sodium azide in THF solvent resulted in the formation of [10 and 11], which are supposed to be biologically significant.FT.IR, 1H-NMR and 13C-NMR (for compound 4,7,9, and 11),as well as melting points reported, were used to characterize these prepared compounds ,Bacillus (G+), Staphylococcus (G+), and E.Coli (G-)were screened against these compounds. . To i
... Show MoreThe corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa
... Show MoreThis study aims to study some morphological and reproductional characteristics in eleven species of two genera belonging to the family of Asparagaceae, which are Bellevalia Lapeyrouse, 1808 and Ornithogalum Linnaeus, 1753 and the species are: Bellevalia chrisii Yildirim and Sahin, 2014; Bellevalia flexuosa Boissier, 1854; Bellevalia kurdistanica Feinbrun, 1940; Bellevalia longipes Post, 1895; Bellevalia macrobotrys Boissier, 1853; Bellevalia paradoxa Boissier, 1882; Bellevalia parva Wendelbo, 1973; Bellevalia saviczii Woronow, 1927; Ornithogalum brachystachys C. Koch, 1849; Ornithogalum neurostegium Boissier, 1882 and Ornithogalum pyrenaicum Linnaeus, 1753. These species were identified and compared with each other; the results showed th
... Show MoreABSTRACT Background: According to Branemark’s protocol, the waiting period between tooth extraction and implant placement is 6–8 months; this is the late placement technique. Achieving and maintaining implant stability are prerequisites for a dental implant to be successful. Resonance Frequency Analysis (RFA) is a noninvasive diagnostic method that measures implant stability. The aim of this study was to investigate the influence of treatment protocol and implant dimensions on primary implant stability utilizing RFA. Materials and methods: This study included 63 Iraqi patients (37 male, 26 female; ranging 22-66 years). According to treatment protocol, the sample was divided into 2 groups; A (delayed) & B (immediate). Dental im
... Show MoreStructural and optical properties of CdO and CdO0.99Cu0.01 thin
films were prepared in this work. Cadmium Oxide (CdO) and
CdO0.99Cu0.01semiconducting films are deposited on glass substrates
by using pulsed laser deposition method (PLD) using SHG with Qswitched
Nd:YAG pulsed laser operation at 1064nm in 6x10-2 mbar
vacuum condition and frequency 6 Hz. CdO and CdO0.99Cu0.01 thin
films annealed at 550 C̊ for 12 min. The crystalline structure was
studied by X-ray diffraction (XRD) method and atomic force
microscope (AFM). It shows that the films are polycrystalline.
Optical properties of thin films were analyzed. The direct band gap
energy of CdO and CdO0.99Cu0.01 thin films were determined from
(αhυ)1/2 v
In the present work, pulsed laser deposition (PLD) technique was applied to a pellet of Chromium Oxide (99.999% pure) with 2.5 cm diameter and 3 mm thickness at a pressure of 5 Tons using a Hydraulic piston. The films were deposited using Nd: YAG laser λ= (4664) nm at 600 mJ and 400 number of shot on a glass substrate, The thickness of the film was (107 nm). Structural and morphological analysis showed that the films started to crystallize at annealing temperature greater than 400 oC. Absorbance and transmittance spectra were recorded in the wavelength range (300-
4400) nm before and after annealing. The effects of annealing temperature on absorption coefficient, refractive index, extinction coefficient, real and imaginary parts of d
In this rescrch,new mixed ligand Schiff base complexes of Mn(II),Co(II),Ni(II),Cu(II), Cd(II), and Hg(II) are formulated from the Schiff base( L)resulting from o-phathalaldehyde(o-PA) with p-nitroaniline(p-NA)as a primary ligand and anthranilic acid as a subordinate ligand. Diagnosis of prepared Ligand and its complexes is done by spectral methods mass spectrometer;1H -NMR for ligand Schiff base FTIR, UV-Vis, molar conductance, elemental microanalyses, atomic absoption and magnetic susceptibility. The analytical studies for the all new complexes have shown octahedral geometries. The study of organicperformance of ligand Schiff base and its complexes show various activity agansit four type of bactria two gram (+) and two gram (-) .
Objectives: The research aims to demonstrate the integration between Quantum Computing (QC) and Predictive Analysis (PA) and their role in reducing costs while achieving Sustainable Development Goals (SDGs). The study addresses the inefficiencies in calculating and measuring product costs under traditional systems and examines how QC and PA can enhance cost reduction and product quality to better meet customer needs. Additionally, the research seeks to strengthen the theoretical framework with practical applications, illustrating how this integration improves a company’s competitive position while promoting social, environmental, and economic sustainability. Methods: The study employs a descriptive analytical approach, focusi
... Show MoreThis contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a
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