Synthesis, characterization, quantum chemical calculations and evaluation of antioxidant properties of 1,3,4-thiadiazole derivatives including 2- and 3-methoxy cinnamic acids (original) (raw)

2017, Journal of Molecular Structure

In this study, 4,7-dihydrotetrazolo[1, 5-a]pyrimidine derivatives (1-5) were prepared via Multicomponent Cyclocondensation Reactions (MCRs). All structures were determined by using FT-IR, 1 H/ 13 C NMR and elemental analyses. The compounds were investigated as corrosion inhibitors using density functional theory (DFT) at the level of B3LYP/6-31G (d, p). According to the calculations, compound 1 appears to be a good inhibitor for corrosion. In addition, the electrochemical properties of the novel systems were investigated by CV.

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