Experimental and Theoretical Study for Corrosion Inhibition in 1M HCl Solution by New 5-Chloroisatin Derivative
Author(s):
Z. Tribak , Sidi Mohamed Ben Abdellah University, Faculty of Science and Technology of Fes, Morocco; R. Ghibate, Moulay Ismaïl University, Faculty of Sciences and Technology of Errachidia, Morocco; M. K. Skalli, Sidi Mohamed Ben Abdellah University, Faculty of Science and Technology of Fes, Morocco; Y. Kandri Rodi, Sidi Mohamed Ben Abdellah University, Faculty of Science and Technology of Fes, Morocco; O. Senhaji, Moulay Ismaïl University, Faculty of Sciences and Technology of Errachidia, Morocco
Keywords:
Hydrochloric Acid, Corrosion, Adsorption, DFT Calculations
Abstract:
The theoretical study of the 5-chloro-1-(2-(dimethylamino) ethyl) indoline-2,3-dione (I1) by applying quantum chemical calculations based on DFT methods at the B3LYP / 6-31G level using the Gaussian 03 code. The objective of this work was to try to find relationships between the intrinsic electronic properties and efficient inhibition of the I1 inhibitor, which was previously studied as a corrosion inhibitor of mild steel in experimentally 1M HCl acid medium. The effectiveness of corrosion inhibitors and chemical reactivity depend on certain parameters, such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO) energy gap (AE), dipole moment (μ), electronegativity (χ), electron affinity (A), total hardness (η), Softness (σ), the ionization potential (I), Fukui functions and softness indices which were calculated.
Other Details:
| Manuscript Id | : | IJSTEV3I6066
|
| Published in | : | Volume : 3, Issue : 6
|
| Publication Date | : | 01/01/2017
|
| Page(s) | : | 257-262
|
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