Theoretical approach for the performance of 4-mercapto-1-alkylpyridin-1-ium bromide as corrosion inhibitors using DFT
Gad, Elshafie A.M.; Azzam, E. M.S.; abdel halim, shimaa;
Abstract
Density function theory (DFT) study on adsorptivity and corrosion inhibition performance of 4-mercapto-1-alkylpyridin-1-ium bromide (where R = C8, C10 and C12) on carbon steel in 1 M HCl solution was presented. Quantum chemical descriptors were investigated to explain the performance of these molecules as corrosion inhibitors. These descriptors were EHOMO; energy of the highest occupied molecular orbital, ELUMO; energy of the lowest unoccupied molecular orbital, ΔE; the energy gap, η; Global hardness, S; global softness, I: ionization potential, A: electron affinity, X: absolute electronegativity, ΔN; the fraction of electron transferred, ω; global electrophilicity index, ΔEBack-donation; the back donation, f+, f−; Fukui indices for local nucleophilic and electrophilic attacks and s+, s− local softness. The result of descriptors calculation pronounces that the theoretical approach complies with the reported experimental data.
Other data
Title | Theoretical approach for the performance of 4-mercapto-1-alkylpyridin-1-ium bromide as corrosion inhibitors using DFT | Authors | Gad, Elshafie A.M.; Azzam, E. M.S.; abdel halim, shimaa | Keywords | DFT;Quantum chemical descriptors;Local reactivity;Fukui function | Issue Date | 1-Dec-2018 | Journal | Egyptian Journal of Petroleum | ISSN | 11100621 | DOI | 10.1016/j.ejpe.2017.10.005 | Scopus ID | 2-s2.0-85044654026 |
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