Theoretical study of Schiff bases reactivity prediction of corrosion inhibition effect

ABSTRACT

We investigated the reactivity of some para-substitued Schiff bases by performing quantum chemical calculations using the density functional theory method. First, we employed this method to predict reliable orbital molecular energies. Then, we calculated the quantum chemical parameters: energy gap, chemical hardness and Mullikan electronegativity. Our simulated results prove that the presence of intermolecular hydrogen bond increases the gap in HOPySB4 Schiff base and the electrophilicity index increases with electronegativity effect (ClPySB2). So, we deduce that the reactivity and selectivity are generated by its structure. This study establishes that the fraction of electrons for HOPySB4 is large. We have also evaluated the conformations of these molecules using the molecular dynamics simulation in gas and in solution. We conform that the HOPySB4 reaches its high stable conformation state in the solution environment. We compared theses calculated results and conclude that the HOPySB4 Schiff base is an inhibitor of choice. Molecular simulations give us very good results in the prediction of reactivity and inhibition effect.

KEYWORDS:

• Schiff bases
• density functional theory
• molecular dynamics

Disclosure statement

No potential conflict of interest was reported by the author.