Corrosion inhibitors part V: QSAR of benzimidazole and 2-substituted derivatives as corrosion inhibitors by using the quantum chemical parameters

摘要

Quantum chemical SCF calculations of some parameters of benzimidazoles were correlated with their inhibition efficiency in case of steel in aqueous acidic medium. Geometric structures, total negative charge on the molecule (TNC), highest occupied molecular orbital (E-HOMO), lowest unoccupied molecular orbital (E-LUMO), dipole moment (mu) and linear solvation energy terms, molecular volume (V-i) and dipolar-polarization (pi*) were correlated to corrosion inhibition efficiency. The correlation between quantum parameters obtained by AMI calculation and experimental inhibition efficiency has been validated by single point calculations for the semi-empirical AMI structure using B3LYP/6-31G* as a higher level of theory. Equations were proposed using linear regression analysis to calculate corrosion inhibition efficiency. It was established that the increase of the orbital energies E-HOMO favors the inhibition efficiency toward steel corrosion. The proposed linear equations were applied to predict the corrosion inhibition efficiency of some related structures in order to select molecules of possible activity from a library compounds. (C) 2007 Elsevier B.V. All rights reserved.