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
mercury-promoted 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).
Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation