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<p>In this study, three quinazolin-4(3<i>H</i>)-one derivatives were synthesized and characterized by <sup>1</sup>H and <sup>13</sup>C NMR. Their corrosion inhibition efficiency for low carbon steel in 1&#xa0;M HCl was evaluated using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) across 25–55&#xa0;°C. The derivatives showed high inhibition efficiencies (up to 90.47% at 5.10<sup>−3</sup>&#xa0;M) and acted as mixed-type inhibitors. Adsorption behavior followed the Langmuir isotherm, with stable adsorption at elevated temperatures. Density Functional Theory (DFT) calculations and molecular dynamics simulations supported the experimental findings, highlighting the correlation between electronic properties and inhibition performance. One compound exhibited the strongest adsorption and formed a stable protective film on the metal surface.</p>

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Experimental and theoretical investigation of quinazolin-4(3H)-one derivatives as corrosion inhibitors for low carbon steel in 1 mol/L HCl solutions

  • 期刊论文

  • 发表日期：

    2025年11月6日

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  • Yassine Rhazi,
  • Nazih Ouassou,
  • Abdelmalek Matine,
  • Khalid Boujdi,
  • Mohammed El Mesky,
  • Aziz Arzine,
  • Asmae Nakkabi,
  • Mohammed Chalkha,
  • Abdessamad Tounsi,
  • Mohamed Bakhouch,
  • El Houssine Mabrouk,
  • Ghali Al Houari,
  • Mohamed El Yazidi

摘要

In this study, three quinazolin-4(3H)-one derivatives were synthesized and characterized by 1H and 13C NMR. Their corrosion inhibition efficiency for low carbon steel in 1 M HCl was evaluated using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) across 25–55 °C. The derivatives showed high inhibition efficiencies (up to 90.47% at 5.10−3 M) and acted as mixed-type inhibitors. Adsorption behavior followed the Langmuir isotherm, with stable adsorption at elevated temperatures. Density Functional Theory (DFT) calculations and molecular dynamics simulations supported the experimental findings, highlighting the correlation between electronic properties and inhibition performance. One compound exhibited the strongest adsorption and formed a stable protective film on the metal surface.