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 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).

Dihydroazolopyrimidines: Past, Present and Perspectives in Synthesis, Green Chemistry and Drug Discovery

“…In addition to all the necessary spectral data for compounds 76 a-i and 77 a-g,j, the structure of representative 76 a was undoubtedly confirmed by the single crystal X-ray crystallography. In a recent work Ergan et al [272] described similar reaction (Scheme 70) using the same idea and its formulation as well as the same reaction conditions, but without referring to the original work by Wang et al [269] Application of 2-hydrazineylpyrimidine derivative in reaction with nitrous acid can also lead to anellation with the tetrazole ring, [273][274][275][276] but these reactions are described mainly for the derivatives that are out of the focus of this review.…”

“…In a recent work Ergan et al [272] described similar reaction (Scheme 70) using the same idea and its formulation as well as the same reaction conditions, but without referring to the original work by Wang et al [269] …”