Abstract:
Computational methods have become more developed and increasingly used in the corrosion inhibition studies. Quantitative Structure-Activity Relationship modeling (QSAR) is one of the major computational tools employed in computational chemistry. It is becoming more desirable for predicting of corrosion inhibition efficiency. In this research a QSAR was used to predict the inhibition efficiency of 2,5-bis (4-diphenol)-1,3,4-thiadiazole [ DPHT] on mild steel in 1M HCl solution compared to inhibition efficiency of some nitrogen containing compounds. ACD ChemSketch software was used to draw the chemical structures of these compounds. The obtained results showed that the ability of the molecule to adsorb on the steel surface is dependent on the group in para position in phenyl substituent. Replacement of hydrogen atom in para position in phenyl substituent by an electron-releasing group arises an enhancement in the inhibition efficiency and vice versa with electron withdrawing groups. We predicted that the 2,5-bis (4-diphenol)-1,3,4-thiadiazole must have a high inhibition efficiency, in the range of ( 90-98)%.
