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<p>3,3-bis(4-(1H-tetrazol-5-yl)methoxy)phenyl)benzofuran, designated by the symbol PHTZ, is a new organic inhibitor synthesized in two reaction steps. The first step consists of preparing the dipolarophile 2,2'-(((3-oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(4,1-phenylene))bis(oxy)) (PHCN) diacetonitrile by alkylating phenolphthalein with bromoacetonitrile. The second step corresponds to a 1,3-dipolar cycloaddition reaction of (PHCN), carried out by adding the dipole formed by sodium azide. There chemical structures were confirmed through IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and mass spectrometry analyses. The electrochemical studies were investigated using potentiodynamic curves and diagrams’ impedance spectroscopy methods supported by surface analysis (SEM–EDX) and computational simulations. The results showed that inhibition efficiency of the two inhibitors increases with increasing their concentration, reaching 90% for PHTZ and 82% for PHCN at a concentration of 10<sup>–4</sup>&#xa0;M. The PHTZ was selected as the best inhibitor. The influence of temperature indicates that the performance of PHTZ increases with temperature, and it is characterized by the chemical adsorption process, acting according to the Langmuir approach. SEM images confirmed the formation of a protective film on the steel surface, responsible for reducing corrosion. In addition, theoretical calculations, in particular density functional theory (DFT), as well as molecular dynamics (MD) and Monte Carlo (MC) simulations, revealed a high potential reactivity of PHTZ and PHCN compounds towards corrosive species. These results corroborate their inhibition performance, validating the experimental results.</p>

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Experimental and Computational Investigation of a New Tetrazole Phenolphthalein Derivative: Synthesis, Characterization, and Corrosion Inhibition for Carbon Steel in 1 M HCl

  • 期刊论文

  • 发表日期：

    2025年5月26日

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  • Hicham Zgueni,
  • Mohammed El Mesky,
  • Noureddine Idlahoussaine,
  • Rachid Hsissou,
  • Brahim El Ibrahimi,
  • Mohamed Znini,
  • Ahmad Oubair,
  • El Houssine Mabrouk,
  • Driss Chebabe

摘要

3,3-bis(4-(1H-tetrazol-5-yl)methoxy)phenyl)benzofuran, designated by the symbol PHTZ, is a new organic inhibitor synthesized in two reaction steps. The first step consists of preparing the dipolarophile 2,2'-(((3-oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(4,1-phenylene))bis(oxy)) (PHCN) diacetonitrile by alkylating phenolphthalein with bromoacetonitrile. The second step corresponds to a 1,3-dipolar cycloaddition reaction of (PHCN), carried out by adding the dipole formed by sodium azide. There chemical structures were confirmed through IR, 1H NMR, 13C NMR, and mass spectrometry analyses. The electrochemical studies were investigated using potentiodynamic curves and diagrams’ impedance spectroscopy methods supported by surface analysis (SEM–EDX) and computational simulations. The results showed that inhibition efficiency of the two inhibitors increases with increasing their concentration, reaching 90% for PHTZ and 82% for PHCN at a concentration of 10–4 M. The PHTZ was selected as the best inhibitor. The influence of temperature indicates that the performance of PHTZ increases with temperature, and it is characterized by the chemical adsorption process, acting according to the Langmuir approach. SEM images confirmed the formation of a protective film on the steel surface, responsible for reducing corrosion. In addition, theoretical calculations, in particular density functional theory (DFT), as well as molecular dynamics (MD) and Monte Carlo (MC) simulations, revealed a high potential reactivity of PHTZ and PHCN compounds towards corrosive species. These results corroborate their inhibition performance, validating the experimental results.