Corrosion inhibitors - Correlation between electronic structure and efficiency

Research output: Contribution to journalArticle

551 Citations (Scopus)

Abstract

Corrosion inhibition efficiencies of heterocyclic, unsaturated (aromatic and nonaromatic) compounds (pyrimidines. benzothiazole derivatives, amino acids containing an aromatic part, pyridines, and quinolines) were correlated with quantum chemical indices of the respective molecules. Inhibition efficiencies were determined in acidic solutions containing 0.001 M or 0.01 M of the inhibitor. Quantum chemical calculations were made by using the Hückel method. The difference (Δ) between energy of the highest occupied and the lowest unoccupied molecular orbital was related to the inhibition efficiency (E) of the molecules. At values Δ <1.3 beta, efficiency increased with increasing values of Δ. At values Δ > 1.3 beta, efficiency (in 0.001 M concentration) tended to decrease with increasing values of Δ. The optimal value of index Δ may have been lower in solutions containing 0.01 M of the inhibitor. Results indicated that A alone is insufficient to account for all variations in the experimental inhibition efficiency.

Original languageEnglish
Pages (from-to)3-8
Number of pages6
JournalCorrosion
Volume57
Issue number1
Publication statusPublished - 2001

Fingerprint

Corrosion inhibitors
Electronic structure
Quinolines
Pyridines
Pyrimidines
Molecules
Molecular orbitals
Pyridine
Amino acids
Corrosion
Derivatives
Amino Acids

Keywords

  • Amino acids
  • Aromatic systems
  • Benzothiazole derivatives
  • Corrosion inhibitors
  • Pyridines
  • Pyrimidines
  • Quantum chemistry
  • Quinolines

ASJC Scopus subject areas

  • Materials Science(all)
  • Metals and Alloys

Cite this

Corrosion inhibitors - Correlation between electronic structure and efficiency. / Lukovits, I.; Kálmán, E.; Zucchi, F.

In: Corrosion, Vol. 57, No. 1, 2001, p. 3-8.

Research output: Contribution to journalArticle

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N2 - Corrosion inhibition efficiencies of heterocyclic, unsaturated (aromatic and nonaromatic) compounds (pyrimidines. benzothiazole derivatives, amino acids containing an aromatic part, pyridines, and quinolines) were correlated with quantum chemical indices of the respective molecules. Inhibition efficiencies were determined in acidic solutions containing 0.001 M or 0.01 M of the inhibitor. Quantum chemical calculations were made by using the Hückel method. The difference (Δ) between energy of the highest occupied and the lowest unoccupied molecular orbital was related to the inhibition efficiency (E) of the molecules. At values Δ <1.3 beta, efficiency increased with increasing values of Δ. At values Δ > 1.3 beta, efficiency (in 0.001 M concentration) tended to decrease with increasing values of Δ. The optimal value of index Δ may have been lower in solutions containing 0.01 M of the inhibitor. Results indicated that A alone is insufficient to account for all variations in the experimental inhibition efficiency.

AB - Corrosion inhibition efficiencies of heterocyclic, unsaturated (aromatic and nonaromatic) compounds (pyrimidines. benzothiazole derivatives, amino acids containing an aromatic part, pyridines, and quinolines) were correlated with quantum chemical indices of the respective molecules. Inhibition efficiencies were determined in acidic solutions containing 0.001 M or 0.01 M of the inhibitor. Quantum chemical calculations were made by using the Hückel method. The difference (Δ) between energy of the highest occupied and the lowest unoccupied molecular orbital was related to the inhibition efficiency (E) of the molecules. At values Δ <1.3 beta, efficiency increased with increasing values of Δ. At values Δ > 1.3 beta, efficiency (in 0.001 M concentration) tended to decrease with increasing values of Δ. The optimal value of index Δ may have been lower in solutions containing 0.01 M of the inhibitor. Results indicated that A alone is insufficient to account for all variations in the experimental inhibition efficiency.

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