Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Abstract

Theinhibition properties of compounds have been correlated with frontier orbitalenergy of highest occupied molecularorbital energy (EHOMO),lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔELUMO–HOMO).  There is a good correlation between the speedof corrosion and EHOMO that is often associated with the electrondonating ability of the molecule. The literature shows that the adsorption ofthe molecule on the metal surface can occur on the basis of donor–acceptorinteractions between the lone pairs on hetero atoms or π electrons of themolecule and the empty d orbital ofthe metal atom. In the present work, pyrimidine derivatives have beeninvestigated as corrosion inhibitors for iron using density functional theory.