Surface interaction studies of inhibiting 3-methyl and 4-methyl 1 pyridine inhibitive compounds on iron

The interaction energies of 3-methyl pyridine (A) and 4-methy pyridine (B) on the iron surface were determined via Hartree-Fock calculation. The obtained energies were used to compare the inhibition behavior of these molecules for iron corrosion in hydrochloric acid solution. The iron surface Fe(1) were considered as adsorption site, the process for which quantum chemical calculations was carried out consists of adsorption of molecule on this site. Also for these molecule, two adsorption modes (planar adsorption (p) via pyridine ring and vertical adsorption (V) through nitrogen atom) were applied. Comparison of the theoretical and previous experimental results shows a reasonably good correlation which, in turn, supports the reliability of the method employed here.

Keywords:

Corrosion inhibitors , Pyridine erivatives , iron , Hartree-Fock calculation , surface interaction