Theoretical Studies on Corrosion Inhibition Effect of Coumarin and its Derivatives against Metals using Computational Methods

Uantum chemical calculations were performed on Coumarin and its derivatives to determine corrosion inhibition properties using Parameterized Model7 (PM7). EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (?E), dipole moment (�) and other parameters including global hardness (?), global softness (S), absolute electro negativity (?), and electrophilicity index (?) from inhibitor molecule to the metallic atom were determined. Results illustrate that adsorption of inhibitor onto metal surface would preferentially be through heteroatoms of molecules. Theoretical calculations on compounds show that Scopoletin and Coumarin possess efficient corrosion inhibition property on metals.