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<p>A new heterocyclic compound, N,N-dimethyl-4-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl) aniline (DOD), was synthesized and investigated as a corrosion inhibitor for mild steel in 1 M hydrochloric acid (HCl). Structural characterization was confirmed by proton and carbon nuclear magnetic resonance (<sup>1</sup>H and <sup>13</sup>C NMR) spectroscopy. Corrosion inhibition performance was evaluated through weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS). Surface morphology analysis by scanning electron microscopy (SEM) revealed the formation of a protective film on the steel surface. Quantum chemical calculations, including frontier molecular orbitals and Fukui indices, provided insight into the reactivity and adsorption behavior of the compound. Molecular docking simulations demonstrated strong binding affinities of DOD with proteins 3SX6 (− 8.1 kcal/mol) and 1H1O (− 7.9 kcal/mol), from <i>Acidithiobacillus ferrooxidans</i> and <i>Thiobacillus ferrooxidans</i>, both of which contribute to microbiologically induced corrosion. At a concentration of 5 × 10<sup>−4</sup> M and 303 K, DOD showed inhibition efficiencies of 92% (WL), 83.13% (PDP), and 94.78% (EIS). The PDP results indicated mixed-type inhibition behavior, while EIS data confirmed the formation of a stable adsorbed layer. The adsorption process followed the Langmuir isotherm model and kinetic/thermodynamic parameters indicated a dual mechanism involving both physisorption and chemisorption. Theoretical findings were in good agreement with the experimental results, confirming the efficiency and multifunctional performance of DOD as a corrosion inhibitor.</p> Graphical Abstract <p></p>

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High-performance corrosion inhibition of mild steel by a tailored heterocyclic compound: surface, electrochemical, and computational investigation

  • 期刊论文

  • 发表日期：

    2025年7月26日

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  • Fayssal Boudjellal,
  • Abdelghani Sehmi,
  • Farouk Boudou,
  • Mourad Zebida,
  • Abdelkrim Guendouzi,
  • Omar Benali,
  • Nouria Bouchikhi,
  • Chems Eddine Gherdaoui

摘要

A new heterocyclic compound, N,N-dimethyl-4-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl) aniline (DOD), was synthesized and investigated as a corrosion inhibitor for mild steel in 1 M hydrochloric acid (HCl). Structural characterization was confirmed by proton and carbon nuclear magnetic resonance (1H and 13C NMR) spectroscopy. Corrosion inhibition performance was evaluated through weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS). Surface morphology analysis by scanning electron microscopy (SEM) revealed the formation of a protective film on the steel surface. Quantum chemical calculations, including frontier molecular orbitals and Fukui indices, provided insight into the reactivity and adsorption behavior of the compound. Molecular docking simulations demonstrated strong binding affinities of DOD with proteins 3SX6 (− 8.1 kcal/mol) and 1H1O (− 7.9 kcal/mol), from Acidithiobacillus ferrooxidans and Thiobacillus ferrooxidans, both of which contribute to microbiologically induced corrosion. At a concentration of 5 × 10−4 M and 303 K, DOD showed inhibition efficiencies of 92% (WL), 83.13% (PDP), and 94.78% (EIS). The PDP results indicated mixed-type inhibition behavior, while EIS data confirmed the formation of a stable adsorbed layer. The adsorption process followed the Langmuir isotherm model and kinetic/thermodynamic parameters indicated a dual mechanism involving both physisorption and chemisorption. Theoretical findings were in good agreement with the experimental results, confirming the efficiency and multifunctional performance of DOD as a corrosion inhibitor.

Graphical Abstract