A theoretical search on metal-ligand interaction mechanism in corrosion of some imidazolidine derivatives

Abstract

The interaction mechanism of some imidazolidine derivatives with metallic Zn in gas phase, using semiempirical methods, was studied at elevated temperature and the obtained data were used to search a possible correlation between the computed and experimental results obtained for Fe in the literature. It was concluded that the interaction between the metallic Zn and the protonated imidazolidine molecules occurs as physical adsorption via electrostatic interaction between Zn surface which covered by negatively charged Cl ions in acidic media (i.e. 0.1N HCl). However, chemical adsorption may also take place via two possible ways by forming coordinate covalent bond; one possible way is giving one pair of electrons (i.e. lone pair) from pyrrole type nitrogen atom to the Zn and the second possible way is giving one pair of electron (i.e. lone pair) from pyridine type nitrogen atom which already released the proton as hydrogen gas at the cathode becoming a neutral sp(2) hybridized nitrogen atom.