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), 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).
Highlights
Corrosion inhibitor is a chemical substance that interacts with the surface or environment of a metal to which is exposed and acts to protect surface of the metal from corrosion [1]
The aim of this search is focused on quinolin-2-one derivative (ADNQ2O), a heterocyclic entity and pharmacologically important molecule prepared by Al-Bayati1 RI. et al [14]; experimentally, in salty (3.5% NaCl) solution 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
Optimized Molecular Geometry The organic inhibitors compound was built in two dimensions structure by using Chem-Draw of Mopac program, (Fig. 1a)
Summary
Corrosion inhibitor is a chemical substance that interacts with the surface or environment of a metal to which is exposed and acts to protect surface of the metal from corrosion [1]. A high value of EHOMO leads to increase inhibition efficiency of inhibitor molecule and vice versa for ELUMO.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
