Abstract
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) and (0.5M HCl) solutions were studied using potentiometric polarization measurements. The results revealed that the (%IE) in the salty solution (94.98%) is greater than that in the acidic solution (81.40%). The thermodynamic parameters obtained, supported the physical adsorption mechanism and the adsorption followed the Langmuir adsorption isotherm. The surface changes of the carbon steel were studied using SEM (Scanning Electron Microscopy) and AFM (Atomic Force Microscopy) techniques.
Highlights
Corrosion inhibitors are chemicals substances that interact with a metal surface or environments to which the metal surface is exposed and act to protect the metal from corrosion. 1 Most organic compounds having heterogeneous atoms (Nitrogen, Oxygen, Sulfur) in their aromatic composition have been successfully used as corrosion inhibitors 2
It is generally known that quinoline derivatives have a variety of pharmacological and biological activities, such as immunomodulatory, anti-malarial and anti-bacterial activity [7,8]
The aim of this work is to study the inhibition efficiency of organic inhibitor (EMNQ2O) prepared by Luma SA. et al 14; experimentally, in salty (3.5% NaCl) and acidic solutions using potentiostat method, and theoretically, the calculations of quantum chemical parameters were done in three media using Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level theory and Gaussian 09 program
Summary
Corrosion inhibitors are chemicals substances that interact with a metal surface or environments to which the metal surface is exposed and act to protect the metal from corrosion. 1 Most organic compounds having heterogeneous atoms (Nitrogen, Oxygen, Sulfur) in their aromatic composition have been successfully used as corrosion inhibitors 2. Quantitative chemical calculations were used to study the reaction mechanism and to solve chemical mystery [3,4,5,6] This is a useful approach to investigate the mechanism of the reaction molecule inhibitor and the metal surface. Numerous reports have been presented in the literature on the use of quinoline and some of its derivatives as corrosion inhibitors in various media [9,10,11,12,13]. In this search, it has been focused on the Quinolin-2-one derivative, a heterocyclic entity and pharmacologically important molecule
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