Özet:

In this study, theoretical computational studies were carried out to investigate the corrosion inhibition effect of Thiadiazole derivative compounds on Cu and Fe metal atoms. Molecular modeling of all compounds was used with Gaussian 09 program, DFT/B3LYP theorem and 6-311G (d) base set. Inhibition activities of the compounds which are inhibitor candidate for Fe and Cu metals were observed in the order L3> L1> L4> L2. It has been found that the inhibitory effect of the Thiadiazole derivative compounds depends on the electronic nature of the functional groups present in these compounds. Quantum chemical parameters of all compounds; HOMO and LUMO orbital energies, some quantum chemical parameters; electron affinity (EA), ionization potential (IP), electronegativity (χ), global hardness (η), global softness (S) and chemical potential (µ) values were calculated. Using these parameters, the electron transfers fraction (N) of all compounds expressing the charge transfer from the inhibitor to the metal was calculated. Finally, the calculated anti-corrosion effects of the compounds were compared with each other.

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