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 of 1H-indene-1,3-dione have been investigated using density functional theory (DFT) approach and molecular dynamics (MD) simulation. Chemical reactivity descriptors like energies of lowest unoccupied molecular orbital (ELUMO), highest occupied molecular orbital (EHOMO), electron affinity

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... A), ionization potential (I), energy gap (ΔEgap), global hardness (η), global softness (σ), electronegativity (χ), electrophilicity (ω), number of transferred electrons (ΔN) and back-donation (ΔEback-donation) were computed at DFT/B3LYP/6-31G(d) theoretical level. The local reactive sites and the charge partitioning on the compounds were studied using Fukui indices and molecular electrostatic potential (MEP) surface analysis. The adsorption behavior and the binding energy of the inhibitors on Fe (110) surface in hydrochloric acid solution were investigated using MD simulation. Results The high chemical reactivity, kinetic instability and good corrosion inhibition potentials demonstrated by the inhibitors are rationalized based on their high EHOMO, A, σ, ΔN, ΔEback-donation, and low ΔEgap, ELUMO, I and η. A wide difference of approximately 2.4–3.2 eV between the electronegativities of iron and the 1H-inden-1,3-diones suggests good charge transfer tendency from the latter to the low-lying vacant d-orbitals of iron. The heteroatoms (O and N) and the aromatic moieties are the nucleophilic sites on the inhibitors for effective adsorption on the metal surface as shown by condensed Fukui dual functions and MEP analysis. The MD simulation shows good interaction and strong binding energy between the inhibitor and Fe (110) surface. Conclusions Effective surface coverage and displacement of H3O+, Cl− and water molecules from Fe (110) surface by the inhibitors indicate good corrosion inhibition properties of the inden-1,3-diones. 2-((4,7-dimethylnaphthalen-1-yl)methylene)-1H-indene-1,3(2H)-dione display low energy gap, strongest binding interaction and most stabilized iron-inhibitor configuration, hence, the best anti-corrosion potential. Graphical abstract