Corrosion inhibitors
作者： El Sayed H. El Ashry , Ahmed El Nemr , Sami A. Esawy , Safaa Ragab
DOI: 10.1016/J.ELECTACTA.2005.11.010
关键词:
摘要: Abstract The corrosion inhibition efficiencies of some triazole, oxadiazole and thiadiazole derivatives for steel in presence acidic medium have been studied by using AM1, PM3, MINDO/3 MNDO semi-empirical SCF molecular orbital methods. Geometric structures, total negative charge on the molecule (TNC), highest occupied energy level (EHOMO), lowest unoccupied (ELUMO), core–core repulsion (CCR), dipole moment (μ) linear solvation terms, volume (Vi) dipolar-polarization (π*), were correlated to efficiency. Four equations proposed calculate agreement with experimental data was found be satisfactory; standard deviations between calculated results ranged ±0.03 ±4.18. efficiency closely related energies (EHOMO ELUMO) μ. correlation quantum parameters has validated single point calculations AM1 structures B3LYP/6-31G** as a higher theory. applied predict select molecules possible activity from presumable library compounds.
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