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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
Mon Dec 01 2025
Journal Name
Applied Thermal Engineering
Efficient thermal management of PVT systems via water-PCM hybridization: New design with optimized geometrical configuration
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Publication Date
Fri Jan 01 2021
Journal Name
Turkish Journal Of Physiotherapy And Rehabilitation
ESTIMATION OF SOME SELECTED ORGANIC AND INORGANIC POLLUTANTS IN INDUSTRIAL WASTEWATER AND TIGRIS RIVER
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Determination of the concentrations of some inorganic elements (Fe, Co, Cu, Cr, Ni, Pb, Cd) by Flame Atomic Absorption Spectroscopy, Electrothermal Atomic Absorption Spectroscopy, and Inductively Coupled Plasma. and two dangerous organic pollutants (PAH and phenols) by GC and UV in the wastewater of Z.LTF Zafaraniya Leather tanning factory, W.BF Al-Waziriya Battery factory, Ba.WLS Al-Bayaa Wastewater Lifting Station, and some points of Tigris River in Baghdad city taking into consideration the sampling time Varying (two months) and setting the temperature during the drawing of the model. The results of the analysis revealed that the wastewater was contaminated with phenols, PAHs, and metals (Pb, Cd, Cr, Cu) at high rates that exceeded the p

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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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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
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
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
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Flame Atomic Emission and Colorimetric Methods for the Determination of Cephalexin Monohydrate in Pharmaceutical Preparations
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We propose two simple, rapid, and convenient spectrophotometric methods which are described for the determination of cephalexin in bulk and its pharmaceutical preparations. They are based on the measurement of the flame atomic emission of potassium ion (in the first method) and colorimetric determination of the green colored solution at 610 nm formed after the reaction of cephalexin with potassium permanganate as an oxidant agent (in the second method) in basic medium. The working conditions of the methods are investigated and optimized. Beer's law plot shows a good correlation in the concentration range of 5-40?g ml-1. The detection limits are 2.573,2.814 ?g ml-1 for the flame emission photometric method and 1.844,2.016 ?g ml-1 for colo

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of classical method and optimization methods for estimating parameters in nonlinear ordinary differential equation
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  This study is concerned with the estimation of constant  and time-varying parameters in non-linear ordinary differential equations, which do not have analytical solutions. The estimation is done in a multi-stage method where constant and time-varying parameters are estimated in a straight sequential way from several stages. In the first stage, the model of the differential equations is converted to a regression model that includes the state variables with their derivatives and then the estimation of the state variables and their derivatives in a penalized splines method and compensating the estimations in the regression model. In the second stage, the pseudo- least squares method was used to es

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Indirect Flow Injection Spectrophotometric and Chromatographic Methods for the Determination of Mebendazole in Pharmaceutical Formulations
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Chromatographic and spectrophotometric methods for the estimation of mebendazole in
pharmaceutical products were developed. The flow injection method was based on the oxidation of
mebendazole by a known excess of sodium hypochlorite at pH=9.5. The excess sodium hypochlorite is then
reacted with chloranilic acid (CAA) to bleach out its color. The absorbance of the excess CAA was recorded
at 530 nm. The method is fast, simple, selective, and sensitive. The chromatographic method was carried out
on a Varian C18 column. The mobile phase was a mixture of acetonitrile (ACN), methanol (MeOH), water
and triethylamine (TEA), (56% ACN, 20% MeOH, 23.5% H2O, 0.5% TEA, v/v), adjusted to pH = 3.0 with
1.0 M hy

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Publication Date
Mon Oct 03 2022
Journal Name
International Journal Of Nonlinear Analysis And Applications
Use of learning methods for gender and age classification based on front shot face images
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