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EXPERIMENTAL AND THEORETICAL STUDY OF 3-BENZYL -2- MERCAPTOQUINOIZOLINE-4(3H)-ONE (BMQ) AS AN INHIBITOR OF CARBON STEEL CORROSION IN ACIDIC MEDIA
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The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlation amid the BMQ and electronic structures of examined inhibitor and their trial corrosion inhibition efficiencies. The structural data, as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy) and dipole moment (μ), ∆E is energy gap, the charge distribution, η is absolute hardness and softness Ϭ, ∆N is number of electrons moved from BMQ to the surface of metal, as well as some electronic parameters, calculated and discussed to understanding the process of corrosion inhibition.

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Publication Date
Fri Aug 28 2020
Journal Name
Iraqi Journal Of Science
Theoretical and Experimental Study for Corrosion Inhibition of Carbon Steel in Salty and Acidic Media by A New Derivative of Imidazolidine 4-One
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A new imidazolidine 4-one derivative, of namly 2-[2-(4-Bromo-phenyl)-imidazo [1,2-a] pyridine-3-yl]-3-(4-nitro-phenyl)-imidazolidine-4-one (BPIPNP) was investigated as corrosion inhibitor for carbon steel in salty (3.5% NaCl) and acidic (0.5M HCl) solutions using potentiometric polarization measurements. The results revealed that the percentage inhibition efficiencies (%IE) in the salty solution (90.67%) are greater than that in the acidic solution (83.52%). Experimentally, the thermodynamic parameters obtained have supported a physical adsorption mechanism and which followed Langmuir adsorption isotherm. Density Functional Theory (DFT) of quantum mechanical method with B3LYP 6-311++G (2d, 2p) level was used to calculate geometrical stru

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Publication Date
Sun May 30 2021
Journal Name
Iraqi Journal Of Science
Theoretical study of a new oxazolidine -5- one derivative as a corrosion inhibitor for carbon steel surface
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A newly derivative of oxazolidin-5- one namely [2-(2-biphenyl-4-yl-imidazo [1,2-a] pyridine-3-yl)-3-(4-nitro-phenyl)-oxazolidin-5-one (BIPNO5)] was examined as an corrosion inhibitor for carbon steel surface. Quantum mechanical method of Density Functional Theory (DFT) with (B3LYP (6-311++G (2d, 2p)) level of theory was used to calculate the minimize structure, physical properties and inhibition chemical parameters, in vacuum and two solvents (DMSO and H2O), all at equilibrium geometry. The results indicated that the new derivative could adsorb on the surface of carbon steel through the heteroatom, showing that the new inhibitor has good corrosion inhibition performance.

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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 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

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Publication Date
Thu May 25 2023
Journal Name
Results In Chemistry
Synthesis and characterization of (E)-4-(((4-(5-mercapto-1, 3, 4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol as a novel corrosion inhibitor for mild-steel in acidic medium
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Metal corrosion is a destructive process for many industrial operations, including oil well acidizing and acid pickling. Therefore, numerous efforts made by many researchers to control the steel corrosion. In the present work, A (E)-4-(((4-(5-mercapto-1,3,4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol (MOPM) has been synthesized and characterized as a new corrosion inhibitor for mild steel in 0.1 M hydrochloric acid. FTIR and 1 HNMR were used in the diagnosis of MOPM, while electrochemical polarization technique was employed to test the performance of inhibitor at various temperatures and inhibitor concentrations. Electrochemical studies showed that MOPM acts as a mixed-type inhibitor with a maximum inhibition efficiency of

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Publication Date
Mon Mar 01 2021
Journal Name
Journal Of Physics: Conference Series
Anti-Corrosive Substance as Green Inhibitor for Carbon Steel in Saline and Acidic Media
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Ficus (FIC) leaf extract used as corrosion inhibitor for carbon steel alloy (C.S) in two corrosive environments (saline and acidic) with four concentrations (1, 2, 3 and 4 ppm) at varied temperature range between (298-328 K) using electrochemical polarization measurements. The importance of this work focused on the use the green chemistry that is far from the chemical materials effect. The results of polarization presented the FIC inhibitor consider a mixed type (anodic and cathodic) inhibitor. Tafel curve used to evaluate the corrosion inhibition activity. In a saline medium, the best inhibitor efficiency reaches to (87%) in 2 ppm and IE% reach to (99%) for HCl medium inhibited by 1ppm. Langmuir isotherm obeys the study by thermodynamic pa

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Publication Date
Sat Nov 28 2020
Journal Name
Iraqi Journal Of Science
Theoretical and Experimental Studies for Inhibition Potentials of Imidazolidine 4-One and Oxazolidine 5-One Derivatives for the Corrosion of Carbon Steel in Sea Water
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Two derivatives of Iimidazolidin 4-one (IMID4) and Oxazolidin 5-one (OXAZ5), were investigated as corrosion inhibitors of corrosion carbon steel in sea water by employing the theoretical and experimental methods. The results revealed that they inhibit the corrosion process and their %IE followed the order: IMID4 (89.093%) > OXAZ5 (80.179%). The %IE obtained via theoretical and experimental methods were in a good agreement with each other. The thermodynamic parameters obtained by potentiometric polarization measurements have supported a physical adsorption mechanism which followed Langmuir adsorption isotherm. Quantum mechanical method of Density Functional Theory (DFT) of B3LYP with a level of 6-311++G (2d, 2p) were used to calculate

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Theoretical and Experimental Study of Corrosion Behavior of Carbon Steel Surface in 3.5% NaCl and 0.5 M HCl with Different Concentrations of Quinolin-2-One Derivative
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)

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Publication Date
Fri Aug 28 2020
Journal Name
Iraqi Journal Of Science
Experimental Evaluation for the Inhibition of Carbon Steel Corrosion in Salt and Acid Media by New Derivative of Quinolin-2-One
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The inhibition ability of the new derivative (quinolin-2-one), namely (1-{[5-(2-Chloro-phenylazo)-2- hydroy-benzylidene]-amino}-4,7-dimethyl -6-nitro- 1H-quinolin-2-one (CPHAQ2O)) towards carbon steel corrosion in (3.5% NaCl) and (0.5M HCl) solutions were evaluated by potentiodynamic polarization at different inhibitor concentrations. Polarization curves showed that the evaluated compound acted as mixed inhibitors, and the adsorption of the evaluated inhibitor obeys the Langmuir adsorption isotherm in both salt and acid solutions. The results revealed that the percentage inhibition efficiency (%IE) in the salty solution (90.55%) is greater than that in the acidic solution (77.62%). The surface changes of the carbon steel and the film per

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