A theoretical investigation on the corrosion inhibition of mild steel by piperidine derivatives in hydrochloric acid solution


ABSTRACT:

Two piperidin derivatives namely 5-(1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one (piperine: P1) and 5-(1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one (piperanine: P2) were investigated as corrosion inhibitors for mild steel using density functional theory (DFT) at B3LYP/6-31G(d) level. Quantum chemical parameters most relevant to their potential action as corrosion inhibitors such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (∆E), dipole moment (µ), electron affinity (A), ionization potential (I), absolute electronegativity (χ), global hardness (η), softness (S), fraction of electrons transferred (∆N), electrophilicity index (ω) and back-donation (∆Eback-donation), have been calculated and discussed. The theoretical results were found to be consistent with the experimental data reported.

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