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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Physics
Evaluation of polyurethane and polyurethane /polyvinyl chloride blend coatings on steel as corrosion protection using EIS technique
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This paper was aimed to evaluate the polyurethane (PU) and polyurethane/polyvinyl chloride (90 wt. % / 10 wt. %) as organic coating of carbon steel substrate against marine environment (3.5 wt.% NaCl aqueous solution) as a severe corrosion environment . The electrochemical impedance spectroscopy (EIS) and fitting impedance data by ZsimpWin 3.22 software were used to estimate the physical barrier of the samples for different exposure times. Different equivalent electrical circuits were proposed for the physical barrier at different immersion times to get appropriate fitting .Both PU and PU/PVC coatings showed excellent corrosion protection ability for steel .The PU/PVC coating showed better protection and stability than PU coating against

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Publication Date
Sat Jul 01 2017
Journal Name
Journal Of Construction Engineering And Management
Identification, Quantification, and Classification of Potential Safety Risk for Sustainable Construction in the United States
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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Publication Date
Mon Jun 29 2015
Journal Name
Separation Science And Technology
An acidic injection well technique for enhancement of the removal of copper from contaminated soil by electrokinetic remediation process
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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Engineering
Evaluation of the Physical and Chemical Treatment of Wastewater for the Dairy Industry
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Dairy wastewater generally contains fats, lactose, whey proteins, and nutrients. Casein precipitation causes the effluent to decompose into a dark, strong-smelling sludge. Fluid waste contains soluble organic matter, suspended solids, and gaseous organic matter, which cause undesirable taste and smell, grant tone and turbidity, and advance eutrophication, which plays an essential role in increasing biological oxygen demand (BOD) in water. It also contains detergents and disinfecting agents from the rinses and washing processes, which increase the need for chemical oxygen (COD). One of the characteristics of dairy effluents is their relatively high temperature, high organic contents, and wide pH range, so the discharge of wastewater into

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Publication Date
Fri Feb 25 2022
Journal Name
Egyptian Journal Of Chemistry
Design, molecular docking, synthesis, and in vitro pharmacological evaluation of biomolecules-histone deacetylase inhibitors conjugates with carbohydrazide as a novel zinc-binding group
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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Shell model and Hartree-Fock calculations of electron scattering form factors for 25Mg nucleus
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Shell model and Hartree-Fock calculations have been adopted to study the elastic and inelastic electron scattering form factors for 25Mg nucleus. The wave functions for this nucleus have been utilized from the shell model using USDA two-body effective interaction for this nucleus with the sd shell model space. On the other hand, the SkXcsb Skyrme parameterization has been used within the Hartree-Fock method to get the single-particle potential which is used to calculate the single-particle matrix elements. The calculated form factors have been compared with available experimental data.

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Publication Date
Mon Mar 31 2025
Journal Name
International Journal Of Corrosion And Scale Inhibition
Enhancing of corrosion protection properties of stainless steel 316L using chemically synthesized thin film poly(pyrrole-co-p-toluidine) coating on SS316L surface in a 3.5 wt.% NaCl medium
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Publication Date
Wed Jan 01 2020
Journal Name
Transplantation Proceedings
Outcomes of SGLT2 Inhibitors Use in Diabetic Renal Transplant Patients
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Publication Date
Fri May 20 2022
Journal Name
Al-kindy College Medical Journal
Potential Influence of Parasitic Diseases as Protective Agents from Infection with Pandemic COVID-19
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Parasitic diseases can affect infection with COVID-19 obviously, as protective agents, or by reducing severity of this viral infection. This current review mentions the common symptoms between human parasites and symptoms of COVID-19, and explains the mechanism actions of parasites, which may prevent or reduce severity of this viral infection. Pre-existing parasitic infections provide prohibition against pathogenicity of COVID-19, by altering the balance of gut microbiota that can vary the immune response to this virus infection.  

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