Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

Abstract Background Corrosion is a threat to material strength and durability. Electron-rich organic inhibitor may offer good corrosion mitigation potentials. In this work, anti-corrosion potentials of nine derivatives 1H-indene-1,3-dione have been investigated using density functional theory (DFT) approach molecular dynamics (MD) simulation. Chemical reactivity descriptors like energies lowest unoccupied orbital (E LUMO ), highest occupied HOMO electron affinity ( A ionization potential I energy gap (?E global hardness ? softness ? electronegativity ? electrophilicity ? number transferred electrons (?N) back-donation ) were computed at DFT/B3LYP/6-31G(d) theoretical level. The local reactive sites the charge partitioning on compounds studied Fukui indices electrostatic (MEP) surface analysis. adsorption behavior binding inhibitors Fe (110) in hydrochloric acid solution MD Results high chemical reactivity, kinetic instability inhibition demonstrated by are rationalized based their E , ?, ?N, ?E low . wide difference approximately 2.4–3.2 eV between electronegativities iron 1H-inden-1,3-diones suggests transfer tendency from latter low-lying vacant d -orbitals iron. heteroatoms (O N) aromatic moieties nucleophilic for effective metal as shown condensed dual functions MEP simulation shows interaction strong surface. Conclusions Effective coverage displacement H 3 O + Cl ? water molecules indicate properties inden-1,3-diones. 2-((4,7-dimethylnaphthalen-1-yl)methylene)-1H-indene-1,3(2H)-dione display gap, strongest most stabilized iron-inhibitor configuration, hence, best potential. Graphical abstract