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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 Jan 26 2024
Journal Name
Iraqi Journal Of Science
Synthesis and characterization of some 2-sulphanyl benzimidazole derivatives and study of effect as corrosion inhibitors for carbon steel in sulfuric acid solution
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This research involves the synthesis of some sulphanyl benzimidazole derivatives (Ia-c), which were prepared from reaction of 2-mercaptobenzimidazole substituted benzyl halide, and structures were identified by spectral methods[FTIR, 1H-NMR and 13C-NMR].These compounds were investigated as corrosion inhibitors for carbon steel in 1M H2SO4 solution using weight loss, potentiostatic polarization methods; obtained results showed that the sulphanyl benzimidazole derivatives retard both cathodic and anodic reactions in acidic media, by virtue of adsorption on the carbon steel surface. This adsorption obeyed Langmuir’s adsorption isotherm. The inhibition efficiency of (Ia-c) ranging between (65-92) %. By using different Ib derivative concent

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Publication Date
Wed May 01 2019
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Quantum Chemical Studies of Inhibition Ability of Novel 5-Nitro Isatin Derivatives on The Corrosion of Carbon Steel in Sea Water
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This research includes synthesis of new 5-Nitro isatin derivatives starting from 5-Nitro-3-(ethyl imino acetate)-2-oxo indole (1) namely 5-nitro-3-[(imino acetyl) semicarbazide]-2-oxo indole (2); 5-nitro-3-[(imino acetyl) phenylsemicarbazide]-2-oxo indole (3); 5-nitro-3-[(imino acetyl) thiosemicarbazide]-2-oxo indole (4); 5-nitro-3-[(iminoacetyl) phenylthiosemi carbazide]-2-oxo indole (5); 5-nitro-3-[(methyl imino)-4H-1, 2, 4-triazol-5-ol-3-yl]-2-oxo indole (6); 5-nitro-3-[(methyl imino) 4-phenyl-1, 2, 4-triazol-5-ol-3-yl]-2-oxo indole (7); 5-nitro-3-[(methyl imino) 4-phenyl-1, 2, 4-triazol-5-thiol-3-yl]-2-oxo indole (8) and 5-nitro-3-[(methyl imino) 4H-1, 2, 4-triazol-5-thiol-3-yl]-2-oxo indole (9). The derivatives were characterized us

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Publication Date
Thu Jun 15 2023
Journal Name
Romanian Neurosurgery
Sellar hematoma as a new potential radiological clue for superior hypophyseal artery aneurysm rupture
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Background. In cases of spontaneous subarachnoid haemorrhage (SAH) with multiple intracranial aneurysms (MIAs) detected on angiography, some radiological clues assist in determining the site of a ruptured aneurysm which is bleeding is quite beneficial for the selection of the best treatment strategy. Case description. We report a case of a 60 years old patient who presented with spontaneous SAH, sellar hematoma, and three different aneurysms detected in angiography. Although the right Posterior communicating artery (PcomA) aneurysms showed Murphy’s teat on angiography intraoperatively, we discovered that the right superior hypophyseal aneurysm (SHA) was the source of the index bleeding. Both aneurysms were clipped successfully. Co

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Publication Date
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Amino Acids as Environmentally-Friendly Corrosion Inhibitors for 2024 Aluminium Alloy in Akaline Medium
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The corrosion behavior of 2024 aluminium alloy was investigated in alkaline medium (pH=13) containing 0.6 . in absence and presence of different concentrations of three amino acids separately [Methionine, Glutamice acid and Lysine] as environmentally friendly corrosion inhibitors over the temperature range (293-308)K. Electrochemical polarization method using potentiostatic technique was employed. The inhibition efficiency increased with an increase of the inhibitor concentration but decreased with increase in temperature . The maximum efficiency value was found with lysine =80.4 of 293 k and 10 . concentration of lysine. The adsorption of the amino acids was found to obey Langmuir adsorption isotherm . Some thermodynamic parameter âˆ

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Publication Date
Sun Jul 31 2022
Journal Name
Iraqi Journal Of Science
Effect of Orphenadrine citrate drug on Corrosion of Stainless Steel (316L) in an Acidic Environment (Hydrochloric Acid)
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    The use of varied quantities of orphenadrine to protect stainless steel against corrosion in an acidic media at 298 K has been investigated. It was observed that when the drug's concentration is increased, the drug's speed of corrosion lowers. The data of inhibition efficiency (percent IE) in the presence of orphenadrine drug and corrosion resistance showed that the highest protection efficiency was achieved with the best concentration, and that the corrosion rate decreased with increasing orphenadrine drug concentrations, making it a good inhibitor for stainless steel in an acidic environment. The theoretical investigation proved the efficiency of the drug for inhibition, as the drug is absorbed on the surface of the stainless st

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Publication Date
Thu Apr 18 2019
Journal Name
Iraqi Journal Of Science
Using natural materials as corrosion inhibitors for carbon-steel on phosphoric acid medium
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The inhibitive action of pomegranate peel as a plant source the corrosion of carbon-steel in phosphoric acid solutions was studied using the weight-loss method. Organic compounds present in natural materials are successfully used to reduce the rate of corrosion because they are cheap, renewable and effective. The results showed that the inhibition potency was enhanced with increasing increasing the amount of the inhibitor and the immersion time but it decreased with the increase of the concentration of the acid solution. The results also revealed a gradual increase in the corrosion rate with the increase of temperature, while the corrosion protection efficiency and surface coverage decreased.

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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Al-nahrain University
Corrosion Inhibition Effects of Some New Synthesized N-Aroyl-N\ -Aryl thiourea Derivatives for Carbon Steel in Sulfuric Acid Media
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This research includes the synthesis of some new N-Aroyl-N \ -Aryl thiourea derivatives namely: N-benzoyl-N \ -(p-aminophenyl) thiourea (STU1), N-benzoyl-N \ -(thiazole) thiourea (STU2), N-acetyl-N ` -(dibenzyl) thiourea (STU3). The series substituted thiourea derivatives were prepared from reaction of acids with thionyl chloride then treating the resulted with potassium thiocyanate to affored the corresponding N-Aroyl isothiocyanates which direct reaction with primary and secondary aryl amines, The purity of the synthesized compounds were checked by measuring the melting point and Thin Layer Chromatography (TLC) and their structure, were identified by spectral methods [FTIR,1H-NMR and 13C-NMR].These compounds were investigated as a

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Publication Date
Wed Mar 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Expired Colxacillin, Amoxicillin, and Ceflaxin Drugs as Inhibitors for Low Carbon Steel Corrosion in Sodium Chloride
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The ability to inhibit corrosion of low carbon steel in a salt solution (3.5%NaCl) has been checked with three real expired drugs (Cloxacillin, Amoxicillin, Ceflaxin) with variable concentrations (0, 250, 500, 750) mg/L were examined in the weight loss. The inhibition efficiency of the Cloxacillin 750 mg/L showed the highest value (82.8125 %) and the best inhibitor of the rest of the antibiotics. The different concentrations of Cloxacillin drug (0, 250, 500, 750) mg/L and temperature (25, 35, 45, 55) oC were studied as variables with potentiodynamic polarization, Scanning Electron Microscopy (SEM) for surface morphology and electrochemical impedance spectroscopy (EIS) depending on current values and the resistance of charge to

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Publication Date
Sat Dec 31 2011
Journal Name
Al-khwarizmi Engineering Journal
Effect of Mixed Corrosion Inhibitors in Cooling Water System
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The effect of mixed corrosion inhibitors in cooling system was evaluated by using carbon steel specimens and weight loss analysis. The carbon steel specimens immersed in mixture of sodium phosphate (Na2 HPO4) used as corrosion inhibitor and sodium glocunate (C6 H11 NaO7) as a scale dispersant at different concentrations (20,40, 60, 80 ppm) and at different temperature (25,50,75 and 100)ºC for (1-5) days. The corrosion inhibitors efficiency was calculated by using uninhibited and inhibited water to give 98.1%. The result of these investigations indicate that the corrosion rate decreases with the increase the corrosion inhibitors concentration at 80 ppm and at 100ºC for 5 days, (i.e,

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
The Potential of some Plant Extracts as Radical Scavengers and Dipeptidyl Peptidase-4 Inhibitors
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Seeds, beans, leaves, fruit peel and seeds of five plants (Ferula assa-foetida, Coffea robusta, Olea europaea, Punica granatum and Vitis vinifera, respectively) were extracted with four solvents (distilled water, 80% methanol, 80% acetone and a mixed solvent that included methanol, ethanol, acetone and n-butanol at proportions 7:1:1:1). Such manipulation yielded 20 extracts, which were phytochemically analyzed for total polyphenols (TP) and flavonoids (TF). The DPPH (2,2-diphenyl-1-picrylhydrazyl) radical scavenging activity (RSA) and DPP-4 (dipeptidyl peptidase-4) relative inhibition activity (RIA) were also assessed for each extract. The results revealed that mixed solvent extract of V.

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