Correlation between electronic parameters and corrosion inhibition of benzothiazole derivatives

The relation between electronic properties and corrosion inhibitive performance of threebenzothiazole derivatives BTA, MBTA and TBTA has been investigated by DFT. Thecalculations were carried out for neutral and protonated forms. The electronic propertiesincluding EHOMO, ELUMO and related parameters and chemical shielding CS tensors werecalculated at the B3LYP/6-311++G** level of theory. Calculated electronic parameters werewell correlated with the inhibition efficiency of studied corrosion inhibitors.