Quantum Mechanical Studies and Monte Carlo Simulations on The Corrosion Inhibitive Potentials of Some Imidazole Derivatives

Abstract

T. O. Esan, K. E Ajibulu , O. L. Adebayo , I. Osasona and A.D Olanipekun

Experimental methods have been used to clarify the corrosion inhibition mechanism, they are frequently expensive and time-consuming, which makes the search for further options necessary. The efficient application of theoretical modeling techniques that properly correlate the inhibitors' inhibitory efficacy with their molecular structures and properties has been made possible by the advancement of computer software and hardware. The anti-corrosion potentials of three imidazole derivatives were investigated using the density functional theory (DFT) approach and Monte Carlo (MC) simulation. The energies of the frontier molecular orbitals (FMOs) like the lowest unoccupied molecular orbital energy (ELUMO), highest occupied molecular orbital energy (EHOMO), energy gap (Eg), number of transferred electrons (ΔN), and other reactivity descriptors were computed at DFT/B3LYP/6-31G(d) level of theory. The energy band gaps were as follows: A, 4.50 eV, B, 4.28 eV, and C, 4.23 eV; C > B > A. This suggests that molecules C and B would be more effective at preventing rusting on metal surfaces than A. The active adsorption sites were discovered to be on heteroatom molecules (nitrogen and sulfur), according to Fukui index values. Molecule (A) was found to be the least adsorbed when compared to the other derivatives, and the results of calculating the adsorption energies showed that the more negative -13719.09kcal/mol (C), -13039.52kcal/mol(B) and -13032.45kcal/mol(A) C > B > A. values indicates that the compounds are strongly bound onto the surface of Fe through covalent bonding which follows the mechanism of Chemical adsorption.

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