DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative

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).

Co(II) and Ni(II) complexes with bis(4-((E)-(4,5-diphenyl-1H-imidazol-2-yl)diazenyl) phenyl)methane: synthesis, characterization and anti-corrosion effect investigation

“…This study was carried out at the University of Baghdad-College of Science using the procedures in the literature [26][27][28]. All tests were carried out at 298 K and 308 K by using a water bath and 0.03 g of the synthesized compounds.…”

Synthesis, Characterization and Theoretical Investigation of Innovative Charge-transfer Complexes Derived from the N-phenyl 3, 4-selenadiazo Benzophenone Imine

“…Using the basis of the set of 3-21G and the Gaussian (G09W) software, this method described each atom 29 . Using estimated DFT-based descriptors, the compounds' reactivity and stability were assessed [30][31][32][33] through the mathematical relations as in the Eq.1, Eq.2, Eq.3 and Eq.4.…”

“…The above global quantities were calculated by using two variations approaches; the first is a difference in a finite approximation, this is based on the changes in total electronic energy that occurs after the neutral molecule whenever an electron is added or removed. The energies of (HOMO) and (LUMO) different for molecules serve as the foundation for Koopman's theory 30,33,34 The equilibrium geometries for all CT (charge-transfer) complex compounds in the gaseous phase were carefully tuned at level of the (DFT) 32 for theory using the functional of a (B3LYP,) in (G09W) and the basis standard established (3-21G) (see Figs. [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43].…”

“…The energies of (HOMO) and (LUMO) different for molecules serve as the foundation for Koopman's theory 30,33,34 The equilibrium geometries for all CT (charge-transfer) complex compounds in the gaseous phase were carefully tuned at level of the (DFT) 32 for theory using the functional of a (B3LYP,) in (G09W) and the basis standard established (3-21G) (see Figs. [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43]. The energies of (HOMO) Molecular Orbital High Occupied and (LUMO) Molecular Orbital Low Unoccupied are the states of electrons, defining certain regions where atomic and molecular orbitals combine linearly, leading to the existence of electrons with quantized energy.…”

“…See Figs. (24)(25)(26)(27)(28)(29)(30)(31)(32)(33)(34)(35)(36)(37)(38)(39)(40)(41)(42)(43) and Table4.…”