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The energies of frontiers molecular orbitals and derived electronic parameters are widely used to explain experimentally obtained inhibition effectiveness of several organic inhibitors against metallic corrosion. In this context, the present study aims to reevaluate the use of solvation free energy ( Δ G Solv ) as an additional parameter for the corrosion inhibition inspection. Three organic molecules set previously reported as corrosion inhibitors in acidic solutions were selected to conduct this in silico study. The solvation free energy in the aqueous phase of chosen inhibitors was determined using DFT-based calculations in combination with integral equation formalism-polarizable continuum solvation model. The acquired data show that  Δ G Solv can be used together with other known parameters to inspect the inhibition performance of organic inhibitors in acidic media.

Using Solvation Free Energy as an Additional Parameter for Corrosion Inhibition Inspection of Organic Compounds in Acid Media: An Evaluation Study