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Öğe Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor(Serbian Chemical Soc, 2022) Ergan, Erdem; Seker, Nurullah; Akbas, Begum Cagla; Akbas, EsvetIn this work, we wanted to define a general and comprehensive strategy for the synthesis of tetrazolo[1,5-a]pyrimidine derivatives. For this purpose, we obtained new tetrazolo[1,5-a]pyrimidine molecules via the mercury-promoted desulfurization reaction, including hydrolysis, cyclizations, and eliminations. All of the molecules were characterized by FT-IR, H-1-NMR, C-13-NMR, and elemental analysis. On the other hand, the potentials of compounds as corrosion inhibitors were calculated at B3LYP/6-31G (d, p) level via density functional theory (DFT).
