Abstract
This study provides a theoretical investigation into the inhibition efficiency of 4-acetamido-N-(3-amino-1,2,4-triazol-1-yl) benzenesulfonamide. The molecule was previously synthesized unintentionally in an attempt to fabricate copper corrosion inhibitors. Density functional theory (DFT) concepts were used to model the molecule's molecular structure and electronic properties. In comparison to compounds with similar molecular structures, calculated global reactivity indices such as the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) energy gap (4.71 eV), chemical hardness (2.36 eV), and softness (0.42 eV) revealed high chemical reactivity for the title inhibitor. Further, the geometrical parameters of the ground state molecular structure were computed and compared to experimental data. The molecule's high susceptibility to electron transfer via the interacting species was disclosed by analyzing the HOMO and LUMO.As indicated by the molecular electrostatic potential map and Mulliken charge analysis, the lateral distribution of active sites for nucleophilic and electrophilic attacks, as well as negative charges, endows the molecule with high inhibition capability. The partial density of states (PDOS) spectra revealed the most influential molecular orbital in the electronic properties of the inhibitor. According to the findings, the proposed molecule has a high level of chemical reactivity, making it a promising copper corrosion inhibitor.