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 0.001M or 0.01M of the inhibitor. Quantum chemical calculations were made by using the Huckel method. The difference (delta) between energy of the highest occupied and the lowest unoccupied molecular orbital was related to the inhibition efficiency (E) of the molecules. At values delta<1.3 beta, efficiency increased with increasing values of delta. At values delta>1.3 beta, efficiency (in 0.001M concentration) tended to decrease with increasing values of delta. The optimal value of index delta may have been lower in solutions containing 0.01M of the inhibitor. Results indicated that delta alone is insufficient to account for all variations in the experimental inhibition efficiency.

Corrosion Inhibitors - Correlation Between electronic structure and efficiency

ZUCCHI, Fabrizio
2001

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 0.001M or 0.01M of the inhibitor. Quantum chemical calculations were made by using the Huckel method. The difference (delta) between energy of the highest occupied and the lowest unoccupied molecular orbital was related to the inhibition efficiency (E) of the molecules. At values delta<1.3 beta, efficiency increased with increasing values of delta. At values delta>1.3 beta, efficiency (in 0.001M concentration) tended to decrease with increasing values of delta. The optimal value of index delta may have been lower in solutions containing 0.01M of the inhibitor. Results indicated that delta alone is insufficient to account for all variations in the experimental inhibition efficiency.
2001
Lukovits, I.; Kalman, E.; Zucchi, Fabrizio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1211087
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