2001/01/01 by I. Lukovts, E. Kálmán, F. Zucchi · 3 citations
Chemistry · Materials Science · #Corrosion Behavior and Inhibition #Crystallography and molecular interactions #Inorganic and Organometallic Chemistry
paper · doi:10.5006/1.3290328
crossref issued 2001/01/01 · crossref published 2001/01/01 · crossref published-print 2001/01/01 · openalex publication_date 2001/01/01 · crossref created 2010/02/22 · openalex created_date 2016/06/24 · crossref deposited 2025/03/18 · crossref indexed 2026/07/30 · openalex updated_date 2026/08/01
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 Δ alone is insufficient to account for all variations in the experimental inhibition efficiency.