Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Abstract

The inhibition properties of compounds have been correlated with frontier orbital energy of highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔELUMO–HOMO). There is a good correlation between the speed of corrosion and EHOMO that is often associated with the electron donating ability of the molecule. The literature shows that the adsorption of the molecule on the metal surface can occur on the basis of donor–acceptor interactions between the lone pairs on hetero atoms or π electrons of the molecule and the empty d orbital of the metal atom. In the present work, pyrimidine derivatives have been investigated as corrosion inhibitors for iron using density functional theory. © 2019 Published by ISRES.