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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
Tue Jun 05 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Alpha Glucosidase Inhibition activity of new Phthalimide Derivatives
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 Three of imide intermediate products  were synthesized by reacting of phthalic anhydride with glycine (2a), and tetrachloro phthalic anhydride with glycine , (S)-2-[(tert-Butoxycarbonyl)amino]-3-aminopropionic acid ( 2b,c)  respectively   in  dry toluene  with azeotropic removal of water using Dean- stark apparatus then carboxyl functional group activated by refluxing with  thionyl chloride, the resulted acid chloride (3a-c) were reacted with different amine (5-flourouracil, 4-chloroaniline, 4-bromoaniline, 2-amino thiazole, and pyrrolidine) (4a-e) , the   resulted products consider as

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Publication Date
Sun Dec 07 2014
Journal Name
Baghdad Science Journal
Corrosion Behavior of Copper and Carbon Steel in Acidic Media
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The corrosion behavior of copper and carbon steel in 1M concentration of hydrochloric acid (HCl) and sulphuric acid (H2SO4) has been studied. The corrosion inhibition of copper and carbon steel in 1M concentration of hydrochloric acid (HCl) and sulphuric acid (H2SO4) by Ciprofloxacin has been investigated. Specimens were exposed in the acidic media for 7 hours and corrosion rates evaluated by using the weight loss method. The effect of temperature (from 283 ºK to 333 ºK), pH (from 1to 6), inhibitor concentration (10-4 to 10-2) has been studied. It was observed that sulphuric acid environment was most corrosive to the metals because of its oxidizing nature, followed by hydrochloric acid. The rate of metal dissolution increased with incre

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Publication Date
Thu Oct 27 2022
Journal Name
Molecules
An insight into geometries and catalytic applications of CeO2 from a DFT outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Wed Oct 27 2021
Journal Name
Molecules
An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Mon Jun 30 2025
Journal Name
Mustansiriyah Journal Of Pure And Applied Sciences
Several developed and modern methods for estimating some anti-inflammatory drugs
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     With the increasing use of antibiotics around the world, the study and appreciation of antibiotics has become essential. An antibiotic formulation may include one or added active ingredients depending on the type and method of manufacturing the antibiotic. Antibiotics can only combat diseases of bacterial origin. As for viral diseases such as the common cold and influenza, antibiotics will not be able to combat them. The objective of this review is to digest the literature related to estimation of antibiotics and to show the methods that have been used in the estimation of the antibiotics (amoxicillin, ampicillin, cephalothin, carbenicillin, and cefotaxime) in medicinal preparations and a biological fluid for example blood

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Publication Date
Mon Jan 04 2021
Journal Name
Iium Engineering Journal
RELIABLE ITERATIVE METHODS FOR SOLVING 1D, 2D AND 3D FISHER’S EQUATION
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In the present paper, three reliable iterative methods are given and implemented to solve the 1D, 2D and 3D Fisher’s equation. Daftardar-Jafari method (DJM), Temimi-Ansari method (TAM) and Banach contraction method (BCM) are applied to get the exact and numerical solutions for Fisher's equations. The reliable iterative methods are characterized by many advantages, such as being free of derivatives, overcoming the difficulty arising when calculating the Adomian polynomial boundaries to deal with nonlinear terms in the Adomian decomposition method (ADM), does not request to calculate Lagrange multiplier as in the Variational iteration method (VIM) and there is no need to create a homotopy like in the Homotopy perturbation method (H

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Publication Date
Sun Mar 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Simulation of five methods for parameter estimation and functionExponential distribution reliability
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The estimation process is one of the pillars of the statistical inference process as well as the hypothesis test, and the assessment is based on the collection of information and conclusions about the teacher or the community's teachers on the basis of the result
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Publication Date
Fri Feb 26 2021
Journal Name
Life-cycle Civil Engineering: Innovation, Theory And Practice
Shear performance of a novel demountable connector for reusable steel-concrete composite structures
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A novel demountable shear connector is proposed to link a concrete slab to steel sections in a way that resulting steel-concrete composite floor is demountable, i.e. it can be easily dismantled at the end of its service life. The proposed connectors consist of two parts: the first part is a hollow steel tube with internal threads at its lower end. The second part is a compatible partially threaded bolted stud. After linking the stud to the steel section, the hollow steel tube can be fastened over the threaded stud, which create a complete demountable shear connector. The connector is suitable for use in both composite bridges and buildings, and using cast in-situ slabs, precast solid slabs, or hollow-core precast slabs. A series of push-off

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Publication Date
Thu Nov 01 2018
Journal Name
International Journal Of Science And Research (ij
Mathematical Models for Predicting of Organic and Inorganic Pollutants in Diyala River Using AnalysisNeural Network
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Diyala river is the most important tributaries in Iraq, this river suffering from pollution, therefore, this research aimed to predict organic pollutants that represented by biological oxygen demand BOD, and inorganic pollutants that represented by total dissolved solids TDS for Diyala river in Iraq, the data used in this research were collected for the period from 2011-2016 for the last station in the river known as D17, before the river meeting Tigris river in Baghdad city. Analysis Neural Network ANN was used in order to find the mathematical models, the parameters used to predict BOD were seven parameters EC, Alk, Cl, K, TH, NO3, DO, after removing the less importance parameters. While the parameters that used to predict TDS were fourte

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Publication Date
Wed Oct 28 2020
Journal Name
Egyptian Journal Of Chemistry
Inhibition of Aluminum Alloy 7025 in Acid Solution Using Sulphamethoxazole
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Corrosion behavior of aluminum alloy 7025 was investigated in hydrochloric acid (pH=1) containing 0.6 mol.dm-3 NaCl in the existence and absence of diverse concentrations of sulphamethoxazole as environmentally friendly corrosion inhibitor over the temperature range (298-313)K. Electrochemical polarization method using potentiostatic technique was employed. The inhibition efficiency has been raised with increased sulphamethoxazole concentration but lessened at temperature increases. The highest efficiency value was 96.5 at 298 K and 2 x10-4 mol.dm-3 concentration of sulphamethoxazole. The sulphamethoxazole adsorption was agreed with Langmuir adsorption isotherm. Some thermodynamic parameter (△Gads) and activation energy (Ea) were determin

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