Modelling Macroscopic Properties of Organic Species on the Basis of Quantum Chemical Analysis (on an Example of Inhibiting Efficiency of Ureides and Acetylides against Corrosion)

Abstract

The experimental data on efficiencies of a series of 7 ureides and 5 acetylides as inhibitors (IN) of corrosion of mild steel in Postgate B media compared to quantum chemical data; the following descriptors found to be essential to describe the inhibitive properties under given conditions: energies of the boundary molecular orbitals (HOMO and LUMO) and dipole moment. The inhibitive properties of the chosen ureides under given conditions are based on electron donating rather than accepting properties of their molecules. PM/3 method was found to be preferable compared to other quantum chemical methods used (i.e., MNDO, AM/1), and even non-empiricab initiomethods because it is found to be more helpful in explaining the mechanism of inhibitive action of organic species.