Metallic Corrosion And Action Of Benzothiazole And Derivatives: Theoretical Study.
The use of computational chemistry as an effective means of designing eco-friendly organic corrosion inhibitors has been greatly enhanced by the development of Density Functional Theory (DFT). In this study, the inhibitory activity of benzothiazole and derivatives, was analyzed by this theory. The quantum chemical parameters/descriptors calculated using DFT at B3LYP/6-31G(d,p) level were used to show their inhibition properties in the copper corrosion. Quantum chemical parameters such as E_HOMO (highest occupied molecular orbital energy), E_LUMO (lowest unoccupied molecular orbital energy), energy gap (∆E), dipole moment (μ), electronegativity (𝝌), hardness (η), softness (S), electrophylicity index (ω), electron affinity (A), ionisation energy (I), and the fraction of electron transferred (∆N) have been calculated and discussed. The local parameters as the Fukui function and condensed softness were analysed. This leads to a better understanding of the mechanism of corrosion inhibition. The results showed that benzothiazole and derivatives are good corrosion inhibitors.