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The present study theoretically investigates the molecular properties of two pyridazine derivatives (5benzyl-6-methyl pyridazine-3-one, PO and 5-benzyl-6-methyl pyridazine-3-thione, PS) using quantum chemical technique (Parameterization Method 3). It is also an attempt to offer a non-experimental account while justifying the respective contributions of PO and PS molcules as corrosion inhibitors visà-vis their adsorption on corroding steel substrates. These molecular level computations were conducted using semi-empirical molecular orbital (MO) technique in vacuo and 0 K for spatial molecular structures of pyridazines molecules with full geometry optimization. This was accomplished using the popular Polar-Ribiere algorithm with a convergence set of 0.1 kcal/(Ǻ mol) RMS gradient. Also computed and discussed are the differences in molecular energies (EHOMO and ELUMO), Mulliken interatomic charge, dipole moments, bond lengths and angles, refractivity, polarizability and partition coefficients of both compounds. The obtained theoretical results align with previously reported experimental corrosion behaviours of both compounds. Corrosion inhibition was attributed to the formation of inhibitor layers on steel surface and this further reduced steel corrosion due to electronic activities involving π electron donation via HOMO orbitals of these pyridazines to the empty 3d-orbitals of iron substrate. The compute magnitudes of Ebinding obtained from molecular dynamic (MD) simulations revealed a strong Fe-surface interaction for PS compared to PO.

international journal of electrochemical science

Theoretical Investigation of Molecular Properties of 5-benzyl-6-methyl pyridazine-3-one and 5-benzyl-6-methyl pyridazine-3-thione and their Potentials for Corrosion Inhibition for Steel