Evaluating the corrosion inhibition potential of two innovative N-benzyl-5-bromo isatin derivatives for carbon steel in alkaline environments: insights from DFT, SAR and toxicology

DFT-derived global reactivity indices, structure-activity relationships (SAR), and toxicity parameters have been used to correlate between the corrosion inhibition role of two N-benzyl-5-bromo isatin derivatives namely N-benzyl-5-bromo-3-[(imine aceto) urea]-2-oxo indole (ISAO) and N-benzyl-5-bromo-3-[(imine aceto) thiourea]-2-oxo indole (ISAS) against carbon steel corrosion in an alkaline environment and their electronic properties at molecular scale as well as understanding their impacts on human health. The computed global reactivity indices and SAR parameters establish a direct correlation with previously reported experimental data. Mulliken charge analysis provides helpful insights into the atoms responsible for electronic transfer. The predicted toxicological parameters suggest that the tested corrosion inhibitors pose no significant risk to human health.