Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Abstract

The substituent effects of electron-donating and-withdrawing on the efficiency of corrosion inhibition of benzimidazole and its derivatives have been studied by density functional theory DFT and Møller-Plesset perturbation theory MP2 calculations at aqueous medium. For this investigation, the corrosion inhibition efficiencies of the protonated and non-protonated spesies of benzimidazole and its derivatives were correlated with molecular electronic properties: high occupied molecular orbital (HOMO) and low unoccuppied molecular orbital (LUMO) energies, ionization potential, electron affinity, electronegativity and fraction number of electron transfer. The dipole moment and interaction energy represent the total surface coverage and the strength of the adsorption of inhibitors on the metal surface. Natural bond orbital NBO analysis in term of the second order interaction energies were used to study the contributions of the active sites of inhibitors toward corrosion inhibition performances. The ionization potential of the inhibitors has a strong influence on the efficiency of corrosion inhibitors. It was found that the MP2 method accurately predicted the ionization potential while the DFT failed to mimic the ionization potential of the experimental results. The linear correlation was shown between electronic properties and corrosion inhibition efficiency. Electron donating substituents increase the corrosion inhibition efficiency, whereas electron withdrawing substituents give the opposite effect. The NH 2 substituent contributes highest, whereas NO 2 provides the weakest contribution to the corrosion inhibition efficiency for both non-protonated and protonated species of inhibitors. The second order interaction energy indicated that heteroatom at imidazole position was the main center of electron donating and they received simultaneously significant amount of electron back donation from the metal.

Adsorption, temperature and corrosion inhibition studies of a coumarin derivatives corrosion inhibitor for mild steel in acidic medium: gravimetric and theoretical investigations

“…HOMO and LUMO are related with the abilities of donating and accepting electrons, respectively. A high value of E HOMO facilitates adsorption through influencing the donation process by the adsorbed film [52,53].…”

Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies

“… 18 , 19 Quantum chemical calculations can provide answers to questions about experimental findings based on the interactions of organic inhibitors with metal surfaces. 20 , 21 The approaches of density functional theory, 22 , 23 ab initio, 24 , 25 and molecular dynamic simulation 26 − 28 can provide a thorough explanation of each inhibitor’s performance in relation to its orientation and structure, as well as the process by which an inhibitor adheres to metal surfaces. Hadisaputra et al used density functional theory (DFT) at different theoretical levels, ab initio, and Monte Carlo simulation to predict caffeine and hydrocoumarin derivatives’ copper corrosion inhibition performance.…”

“…Theoretical studies are as critical as experimental ones in testing corrosion inhibition in a molecule. The use of quantum chemical calculations can predict the adsorption site during the corrosion inhibition process. , Quantum chemical calculations can provide answers to questions about experimental findings based on the interactions of organic inhibitors with metal surfaces. , The approaches of density functional theory, , ab initio, , and molecular dynamic simulation − can provide a thorough explanation of each inhibitor’s performance in relation to its orientation and structure, as well as the process by which an inhibitor adheres to metal surfaces. Hadisaputra et al used density functional theory (DFT) at different theoretical levels, ab initio, and Monte Carlo simulation to predict caffeine and hydrocoumarin derivatives’ copper corrosion inhibition performance. , Donor- and electron-withdrawing groups, as well as the orientation of the molecule, all affect how strongly organic corrosion inhibitors interact with the surface of metals. − In this study, the effects of quantum parameters and the molecule’s adsorption process on the corrosion inhibition of phenyl phthalimide derivatives on metal surfaces are tested.…”

Quantum Chemical and Monte Carlo Simulation Studies on Inhibition Performance of Caffeine and Its Derivatives against Corrosion of Copper

“…Therefore, the theoretical study supported by computer hardware and software development is a bridge to overcome this gap. The density functional theory approaches [21][22][23][24][25], ab initio [26][27][28] can explain in detail about the distribution and transfer of electrons when inhibitors interact with metals. Furthermore, the Monte Carlo simulation can explain in detail the effect of orientation and structure on the performance of each inhibitor, including the mechanism of adsorption of inhibitor molecules on metal surfaces.…”

“…Furthermore, the Monte Carlo simulation can explain in detail the effect of orientation and structure on the performance of each inhibitor, including the mechanism of adsorption of inhibitor molecules on metal surfaces. The density functional theory approaches [21][22][23][24][25], ab initio [26][27][28], and molecular dynamics simulation can explain in detail the effect of orientation and structure on the performance of each inhibitor, including the mechanism of adsorption of inhibitor molecules on metal surfaces [29,30]. Kaya et al [31,32] combined DFT calculations at various theoretical and dynamic molecular levels to predict iron corrosion inhibition performance by thiazole and piperidine derivatives.…”