Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor

Abstract

In 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 mercurypromoted desulfurization reaction, including hydrolysis, cyclizations, and eliminations. All of the molecules were characterized by FT-IR, 1H-NMR, 13C- -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).

Keywords

• desulfurization
• dft
• characterization
• quantum chemical studies
• sodium azide