QSAR of lauric hydrazide and its salts as corrosion inhibitors by using the quantum chemical and topological descriptors

Quantum chemical and topological descriptors of lauric hydrazide and its salts were correlated with their corrosion inhibition efficiencies in steel, aluminum, copper and zinc in an aqueous acidic environment. The quantum chemical parameters were obtained using B3LYP/6-31G∗∗ optimization. Using linear regression analysis, equations were derived to calculate corrosion inhibition efficiency in lauric hydrazide salts. The inclusion of quantum parameters, having both charge indices and topological indices, affects the inhibition efficiency of studied compounds resulting in high correlation coefficient factors for the obtained equations. The obtained linear equations were applied to predict the corrosion inhibition efficiency of some related structures to lauric hydrazide salts. It was found that these inhibitors must be linear molecules containing multiple bonds, phenyl rings, and functional groups possessing O and/or N atoms in order to achieve improved corrosion inhibition efficiency.

Research highlights
► The inhibition efficiency of lauric hydrazide and its salts are closely related to quantum chemical indices.
► Good correlation was obtained when the charge indices are included in the correlation.
► The calculated results are significant for predicting the corrosion inhibition of new lauric hydrazide salts.