Elucidation of Corrosion Inhibition Mechanism by Means of Calculated Electronic Indexes

Calculations are performed on a series of p-substituted aniline for which corrosion activities have been reported, using semi-empirical molecular orbital method. Approximate ground-state electronic properties are obtained for each molecule studied. Significant correlations are obtained between corrosion rate and corrosion current with the calculated chemical indexes, indicating that variation of corrosion rate with structure of the inhibitors may be explained in terms of electronic properties. Some interesting predictions are implied.