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<p>The novelty of this work lies in the green synthesis and evaluation of the anticorrosive properties of two new pyrazoline-based heterocyclic systems, namely 1-(1,3-diphenyl-4, 5-dihydro-1H-pyrazol-5-yl)pyrrolidin-2-one (<b>DDPP</b>) and 1-(3-(2,4-dinitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrrolidin-2-one (<b>NDPP</b>), on carbon steel (CS) in 1&#xa0;M HCl. These compounds were synthesized using an environmentally friendly ultrasound-assisted method, achieving yields ranging from 79 to 89%, and characterized by spectroscopic techniques (<sup>1</sup>H NMR, <sup>13</sup>C NMR and IR). The corrosion inhibition of these compounds was studied using electrochemical techniques, namely potentiodynamic polarization curves (PDP) and electrochemical impedance spectroscopy (EIS). The morphology of the steel surface was analyzed by scanning electron microscopy (SEM). The results obtained show that these synthesized pyrazoline significantly reduce the corrosion rate, reaching a maximum efficiency of 98.03% at a concentration of 10<sup>− 3</sup>. The adsorption of <b>DDPP</b> and <b>NDPP</b> on the surface of carbon steel conforms to the Langmuir adsorption isotherm, including physisorption and chemisorption on the metal surface. In addition, theoretical studies have been carried out using Density Functional Theory (DFT), natural bonds orbital (NBO) and natural population analysis (NPA) to explain the interaction mechanism of these compounds with the steel surface. Furthermore, molecular dynamic <b>(</b>MD) and Monte Carlo (MC) simulations show that <b>NDPP</b> is a more effective inhibitor than <b>DDPP</b>, as it combines good adsorption with more efficient surface coverage and better interactions with metal and water.</p>

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Eco-friendly synthesis and characterization of new pyrazoline derivatives as corrosion inhibitors for carbon steel in a 1 M HCl: electrochemical, DFT and MD simulation studies

  • 期刊论文

  • 发表日期：

    2026年4月28日

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  • Youssef Youssefi,
  • Nazih Asoufar,
  • Lahcen Oucheikh,
  • Omar Ou-ani,
  • Ahmad Oubair,
  • Driss Chebabe,
  • El Houssine Mabrouk,
  • Mohamed Znini

摘要

The novelty of this work lies in the green synthesis and evaluation of the anticorrosive properties of two new pyrazoline-based heterocyclic systems, namely 1-(1,3-diphenyl-4, 5-dihydro-1H-pyrazol-5-yl)pyrrolidin-2-one (DDPP) and 1-(3-(2,4-dinitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrrolidin-2-one (NDPP), on carbon steel (CS) in 1 M HCl. These compounds were synthesized using an environmentally friendly ultrasound-assisted method, achieving yields ranging from 79 to 89%, and characterized by spectroscopic techniques (1H NMR, 13C NMR and IR). The corrosion inhibition of these compounds was studied using electrochemical techniques, namely potentiodynamic polarization curves (PDP) and electrochemical impedance spectroscopy (EIS). The morphology of the steel surface was analyzed by scanning electron microscopy (SEM). The results obtained show that these synthesized pyrazoline significantly reduce the corrosion rate, reaching a maximum efficiency of 98.03% at a concentration of 10− 3. The adsorption of DDPP and NDPP on the surface of carbon steel conforms to the Langmuir adsorption isotherm, including physisorption and chemisorption on the metal surface. In addition, theoretical studies have been carried out using Density Functional Theory (DFT), natural bonds orbital (NBO) and natural population analysis (NPA) to explain the interaction mechanism of these compounds with the steel surface. Furthermore, molecular dynamic (MD) and Monte Carlo (MC) simulations show that NDPP is a more effective inhibitor than DDPP, as it combines good adsorption with more efficient surface coverage and better interactions with metal and water.