Kokalj poses the question "Is the analysis of molecular electronic structure of corrosion inhibitors sufficient to predict the trend of their inhibition performance" and through the use of molecular orbital questions comes to the conclusion that ” that in general molecular electronic properties cannot be directly related to inhibition effectiveness –the actual relation is more involved – thus emphasizing the importance of a rigorous modeling of the inhibitor–surface interaction in the corrosion inhibition studies". We have revisited this question through the lens of the quantum theory of Atoms In Molecules (AIM) and find that yes; an analysis of the molecular electronic structure of corrosion inhibitors is sufficient to predict the trend of their inhibition performance. We discuss the application of AIM modeling of corrosion inhibition through the use of the interaction of triazoles with small (Cu6) copper clusters and through Lewis Acid Base concepts using BF3 to probe the basicity of the inhibitors.

AIMing toward better prediction of corrosion inhibitor prediction

249th National Meeting (2015)

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