Quantum chemical calculations were performed on 3-Amino-1,2,4-Triazole (ATA) which
may be used as a corrosion inhibitor for austenitic stainless steel. The quantum chemical
properties of ATA that are most relevant to its potential action as a corrosion inhibitor have been
calculated in the gas phase and in solution for comparison purposes. Calculations were carried
out to study the adsorption of the protonated forms of ATA on metal surfaces. The molecular
properties of the protonated ATA species were compared to those of neutral ATA to determine
the preferred species that bind to the metal surface.