Abstract
The corrosion inhibition capability of four pyridine dicarboxylic acids was studied using the density functional theory (DFT) method at 6-311G (d, p) basis set. The molecular and electronic properties were investigated to distinguish the best adsorption efficiency on metal surface among the evaluated compounds, namely 2,3-Pyridine dicarboxylic acid, 2,4-Pyridinedicarboxylic acid, 2,5-Pyridine dicarboxylic acid, and 2,6-Pyridinedicarboxylic acid. The relationship between the quantum chemical parameters and inhibition efficiencies was recorded to remark the potential action as corrosion inhibitors. The results of the calculated reactivity parameters such as energy gap (Delta E), electronegativity (chi), electron affinity (A), global hardness (eta), softness (sigma), ionization potential (I), the fraction of electrons transferred (Delta N), the electrophilicity (omega), molecular electrostatic potential, Mulliken charge, and optimized geometrical structure all supported the advantages of 2,3-Pyridinedicarboxylic acid as a good inhibitor.