DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative
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,...
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University of Baghdad, College of Science for Women
2021-03-01
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| Series: | مجلة بغداد للعلوم |
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| Online Access: | https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/4881 |
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| author | Rehab Majid Kubba Mustafa Alaa Mohammed Luma S. Ahamed |
| author_facet | Rehab Majid Kubba Mustafa Alaa Mohammed Luma S. Ahamed |
| author_sort | Rehab Majid Kubba |
| collection | DOAJ |
| description | 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 studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy). |
| format | Article |
| id | doaj-art-9c36b5bed7b44526ba5190ecc32acb8c |
| institution | Kabale University |
| issn | 2078-8665 2411-7986 |
| language | English |
| publishDate | 2021-03-01 |
| publisher | University of Baghdad, College of Science for Women |
| record_format | Article |
| series | مجلة بغداد للعلوم |
| spelling | doaj-art-9c36b5bed7b44526ba5190ecc32acb8c2025-08-20T03:57:08ZengUniversity of Baghdad, College of Science for Womenمجلة بغداد للعلوم2078-86652411-79862021-03-0118110.21123/bsj.2021.18.1.0113DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One DerivativeRehab Majid Kubba0Mustafa Alaa Mohammed1Luma S. Ahamed2University of BaghdadUniversity of BaghdadUniversity of BaghdadA 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 studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy).https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/4881Keywords: Corrosion Behavior; DFT; Quinoline; Thermodynamic parameters. |
| spellingShingle | Rehab Majid Kubba Mustafa Alaa Mohammed Luma S. Ahamed DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative مجلة بغداد للعلوم Keywords: Corrosion Behavior; DFT; Quinoline; Thermodynamic parameters. |
| title | DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative |
| title_full | DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative |
| title_fullStr | DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative |
| title_full_unstemmed | DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative |
| title_short | DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative |
| title_sort | dft calculations and experimental study to inhibit carbon steel corrosion in saline solution by quinoline 2 one derivative |
| topic | Keywords: Corrosion Behavior; DFT; Quinoline; Thermodynamic parameters. |
| url | https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/4881 |
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