Theoretical study of the structural effects of polymethylene amines on corrosion inhibition of iron in acid solutions

Quantum chemical calculations were performed on azacyclo -C5 to -C14 amines, open chain -C6 to -C14 amines and phenylazacyclo -C5 to -C14 amines. Inspection of the calculated parameters and corrosion inhibition efficiencies were made to observe any clear links, which might exist between the two. Possible correlations between experimental inhibition efficiencies and parameters such as dipole moment (it), highest occupied (E-HOMO) and lowest unoccupied (E-LUMO) molecular orbitals and the differences between them, HOMO-LUMO gap (A), as well as some structural characteristics were investigated. The models of the inhibitors were optimized with the Modified Neglect of Diatomic Overlap (MNDO) method. The Quantitative Structure Activity Relationship (QSAR) approach has been used and a composite index of some quantum chemical parameters were constructed in order to characterize the inhibition performance of the tested molecules. The inhibition effect of polymethylene amines is closely related to orbital energies and/or energy gap and dipole moment. (c) 2004 Elsevier Ltd. All rights reserved.