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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Fri Feb 09 2001
Journal Name
Molecular Crystals And Liquid Crysta
Synthesis and characterization of symmetrical liquid crystalline compounds based on oxazole and thaizole rings
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Twelve compounds containing a sulphur- or oxygen-based heterocyclic core, 1,3- oxazole or 1,3-thiazole ring with hydroxy, methoxy and methyl terminal substituent, were synthesized and characterized. The molecular structures of these compounds were performed by elemental analysis and different spectroscopic tequniques. The liquid crystalline behaviors were studied by using hot-stage optical polarizing microscopy and differential scanning calorimetry. All compounds of 1,4- disubstituted benzene core with oxazole ring display liquid crystalline smectic A (SmA) mesophase. The compounds of 1,3- and 1,4-disubstituted benzene core with thiazole ring exhibit exclusively enantiotropic nematic liquid crystal phases.

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Publication Date
Tue Oct 22 2024
Journal Name
Iraqi Statisticians Journal
Inferential Methods for the Dagum Regression Model
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The Dagum Regression Model, introduced to address limitations in traditional econometric models, provides enhanced flexibility for analyzing data characterized by heavy tails and asymmetry, which is common in income and wealth distributions. This paper develops and applies the Dagum model, demonstrating its advantages over other distributions such as the Log-Normal and Gamma distributions. The model's parameters are estimated using Maximum Likelihood Estimation (MLE) and the Method of Moments (MoM). A simulation study evaluates both methods' performance across various sample sizes, showing that MoM tends to offer more robust and precise estimates, particularly in small samples. These findings provide valuable insights into the ana

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b

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Publication Date
Thu Jun 15 2023
Journal Name
International Journal Of Nanoscience
Fabrication and Enhancement of Organic Photodetectors Based on Iron Phthalocyanine Films
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Iron–phthalocyanine (FePc) organic photoconductive detector was fabricated using pulsed laser deposition (PLD) technique to work in ultraviolet (UV) and visible regions. The organic semiconductor material (iron phthalocyanine) was deposited on n-type silicon wafer (Si) substrates at different thicknesses (100, 200 and 300) nm. FePc organic photoconductive detector has been improved by two methods: the first is to manufacture the detector on PSi substrates, and the second is by coating the detector with polyamide–nylon polymer to enhance the photoconductivity of the FePc detector. The current–voltage (I–V) characteristics, responsivity, photocurrent gain, response time and the quantum efficiency of the fabricated photoconduc

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Publication Date
Fri Oct 16 2020
Journal Name
Solid State Technology
Study and Investigation of Transition Rate at Metal–Organic Semiconductor Interfaces
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In this paper,we focus on the investigated and studied of transition rate in metal/organic semiconductor interface due to quantum postulate and continuum transition theory. A theoretical  model has been used to estimate  the transition rate cross the interface through estimation many parameters such that ;transition energy  ,driving electronic energy U(eV) ,Potential barrier ,electronic coupling  ,semiconductor volume ,density ,metal work function ,electronic affinity and temperature T. The transition energy  is critical facter of charge transfer through the interfaces of metal organic films device and itscontrol of charge injection and transport cross interface. However,the potential at interfa

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Publication Date
Mon Apr 01 2019
Journal Name
Arpn Journal Of Engineering And Applied Sciences
Assessment of vegetable cover in south Iraq by remote sensing methods
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The vegetable cover plays an important role in the environment and Earth resource sciences. In south Iraq, the region is classified as arid or semiarid area due to the low precipitations and high temperature among the year. In this paper, the Landat-8 satellite imagery will be used to study and estimate the vegetable area in south Iraq. For this purpose many vegetation indices will be examined to estimate and extract the area of vegetation contain in and image. Also, the weathering parameters must be investigated to find the relationship between these parameters and the arability of vegetation cover crowing in the specific area. The remote sensing packages and Matlab written subroutines may be use to evaluate the results.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Study the Prevalence of Helicobacter pylori Infection by Different Diagnostic Methods
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A total of 41 patients with gastro duodenal symptoms (show signs of inflammation with or without duodenal ulcer) . 21 males (51.2%) and 20 female (48.8%) with an average age 0f  (20 – 80) years old under  going gastrointestinal endoscopy at Baghdad teaching hospital in internal disease clinical laboratory , between (February – June)  2009 . Biopsies specimen of antrum , gastric fundus ,& duodenal bulb were examined by the following methods (rapid urease test , Giemsa stain section to detect bacteria , & Haematoxilin and Eosin stained section for pathological study which are considered the gold standard methods , sera or plasma from these patients were tested by immunochromotography (ICM),serological m

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of some new heterocyclic derivatives from aromatic carbonyl ‎compounds and carboxylic acids with Evaluation some of them for biological activity
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     In this research investigation, a total of eighteen diverse tetra- and penta-lateral cyclic compounds were synthesized. These included 1,3,4-thiadiazole, thiazolidin-4-one (via an alternative method), 1,2,4-triazole, carbothioamide, thiazole-4-one, azetidin-2-one, and oxazole. The synthesis procedure entailed a sequence of reactions. The thiazolidine-4-one 1 was obtained by reaction p-aminobenzoic acid with thiosemicarbazide, followed by treatment with p-tolualdehyde to produce Schiff base 2. Reaction Schiff base 2 with mercaptoacetic acid in dry benzene was carried out to produce thiazolidine-4-one 3. In another synthesis pathway, the esterification of p-nitro benzoic acid with ethanol in the presence of sulfuric acid was

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Water Treatment Using Zinc Nanoparticles and Apricot Plant Extracts from Organic and Inorganic Pollution
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The apricot plant was washed, dried, and powdered after harvesting to produce a fine powder that was used in water treatment. created an alcoholic extract from the apricot plant using ethanol, which was then analysed using GC-MS, Fourier transform infrared spectroscopy, and ultraviolet-visible spectroscopy to identify the active components. Zinc nanoparticles were created using an alcoholic extract. FTIR, UV-Vis, SEM, EDX, and TEM are used to characterize zinc nanoparticles. Using a continuous processing procedure, zinc nanoparticles with apricot extract and powder were employed to clean polluted water. Firstly, 2 g of zinc nanoparticles were used with 20 ml of polluted water, and the results were Tetra 44% and Levo 32%; after

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Publication Date
Sat Jan 01 2022
Journal Name
Euphrates Journal Of Agricultural Science
Effect of potassium fertilization levels and organic nutrient on growth and yield of cucumber
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