Quantum Chemical Calculations on Corrosion Inhibition Efficacy of Benzodiazepines on Mild Steel in Acid Medium

One of the most important factors in preventing mild steel from deteriorating in acidic conditions is corrosion inhibition. This study examined the anti-corrosion properties of two benzodiazepine compounds, namely Dimethyl-[4-(4-phenyl-2,3-dihydro-1H-benzo[b][1,4] diazepin-2-yl] L-[4-(4-methyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-2-yl)-phenyl] and dimethy-amine (DPBD) and toluene (DMBD), employing density functional theory (DFT)-based quantum chemical computations. Determining the corrosion inhibitors’ active locations and contrasting their efficacy were the goals. The probable active sites of DPBD and DMBD as corrosion inhibitors were identified by the DFT calculations. The total corrosion inhibition performance of these two compounds did not significantly differ, according to the data. However, a slightly better performance was observed for DPBD compared to DMBD. These findings contribute to the understanding of the molecular-level interactions between benzodiazepine corrosion inhibitors and mild steel surfaces. The insights obtained from this study can aid in the design and development of more effective corrosion inhibitors for practical applications in the field of materials protection.