Open AccessTheoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor
Author(s) -
Erdem Ergan,
Nurullah Seker,
Begüm Çağla AKBAŞ,
Esvet Akbaş
Publication year - 2022
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc210419067g
Subject(s) - pyrimidine , chemistry , molecule , density functional theory , elemental analysis , computational chemistry , flue gas desulfurization , hydrolysis , carbon 13 nmr , corrosion , proton nmr , corrosion inhibitor , combinatorial chemistry , organic chemistry , stereochemistry
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).