Performance of newly synthesized pyrimidine derivative as corrosion inhibitor: experimental and quantum chemical investigation


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Karataş H., Alfalah M. G. K., Yılmazer M. İ., Saraçoğlu M., Kökbudak Z., Kandemirli F.

JOURNAL OF ELECTROCHEMICAL SCIENCE AND ENGINEERING, cilt.15, sa.4, 2025 (ESCI, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 4
  • Basım Tarihi: 2025
  • Doi Numarası: 10.5599/jese.2770
  • Dergi Adı: JOURNAL OF ELECTROCHEMICAL SCIENCE AND ENGINEERING
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Anahtar Kelimeler: Pyrimidine Schiff base, mild steel, corrosion resistance, electrochemical methods, quantum
  • Erciyes Üniversitesi Adresli: Evet

Özet

In this investigation, an alternative Schiff base with a pyrimidine ring was produced through the reaction of (1-amino-4-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl)(phenyl)methano-ne (1) with thiophene-2-carboxaldehyde. Structural verification of the resulting compound, designated (E)-phenyl (4-phenyl-1-(thiophen-2-ylmethyleneamino)-2-thioxo-1,2-dihydropy-rimidin-5-yl)methanone, (PPTT), was accomplished by employing a number of spectroscopic methods, including 13C-NMR, 1H-NMR, and FTIR. Open-circuit potential, potentiodynamic polarization, linear polarization resistance, and electrochemical impedance spectroscopy were among the electrochemical methods used to evaluate the efficacy of PPTT as a corrosion inhibitor. After one hour of immersion, experimental data showed that PPTT functioned as a mixed-type corrosion inhibitor, attaining up to 83.8 % inhibition for 2 mM PPTT in 1 M HCl solution. Under these conditions, the corrosion current density dropped from 123.2 to 31.4 mu A cm-2. Surface adsorption of PPTT on mild steel in 1 M HCl followed the Langmuir adsorption isotherm, consistent with a negative Gibbs free energy value, indicating both chemisorption and physisorption. In addition, multiple quantum chemical parameters (electronegativity, EHOMO, ELUMO, chemical hardness, chemical softness) were calculated using Gaussian 09 to further elucidate the experimental observations.