LAUSR

Abstract In this work, global reactivity descriptors (GRDs) are calculated in order to examine the link between corrosion inhibition efficiency and electronic properties of four Azines namely: 1,2-bis(pyrrol-2-ylidenemethyl) hydrazine (HZ1), 1,2-bis(thiophen-2-ylidenemethyl) hydrazine (HZ2), 1,2-bis(furyl-2-ylidenmethyl) hydrazine (HZ3) and 1,2-bis(pyridin-2-ylidenemethyl) hydrazine (HZ4). Apart from the neutral molecules, possible protonation at respective likely sites/heteroatoms was examined in order to predict the behavior of the compounds under experimental conditions of (2.0 M) H3PO4. The GRDs most pertinent to the potential actions of the studied compounds as corrosion inhibitors were investigated in both un-protonated and mono-protonated forms for adequate comparison. The proton affinities, Fukui functions on the active centers of both forms are also calculated at the DFT/B3LYP/6 − 311 + + G ∗ ∗ level of theory in the gas phase. The protonated sites showed slightest tendency of chemical adsorption to metallic surface. The type of interactions for Air-inhibitor/H3PO4/Fe-face system is determined by thermodynamic parameters of adsorption. QSAR results show good linearity between some GRDs (EHOMO, ELUMO & μ) and literature experimental inhibition efficiency (R2 ≈ 1). Furthermore, molecular dynamics (MDs) simulation studies were applied to search for the final and lowest energy configurational spaces for HZi/50H2O/3H3O+/PO43−/Fe{111} systems. The combination of GRDs with MDs parameters provides an effective means of understanding the physico-chemistry of these Azines.