Synthesis, characterization, quantum chemical studies and electrochemical performance of new 4,7-dihydrotetrazolo[1,5-a]pyrimidine derivatives

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Akbaş E., Celik S., Ergan E., LEVENT A.

JOURNAL OF CHEMICAL SCIENCES, vol.131, no.4, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 131 Issue: 4
  • Publication Date: 2019
  • Doi Number: 10.1007/s12039-019-1602-0
  • Journal Name: JOURNAL OF CHEMICAL SCIENCES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: Pyrimidine, DFT, MCRs, quantum chemical studies, electrochemistry, PYRIMIDINE-DERIVATIVES, CORROSION INHIBITION, STEEL
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

In this study, 4,7-dihydrotetrazolo[1,5-a]pyrimidine derivatives (1-5) were prepared via Multicomponent Cyclocondensation Reactions (MCRs). All structures were determined by using FT-IR, 1H/13C NMR and elemental analyses. The compounds were investigated as corrosion inhibitors using density functional theory (DFT) at the level of B3LYP/6-31G (d, p). According to the calculations, compound 1 appears to be a good inhibitor for corrosion. In addition, the electrochemical properties of the novel systems were investigated by CV.Graphical Abstract:The synthesis, characterization, quantum chemical studies and electrochemical performance of new 4,7-dihydrotetrazolo[1,5-a]pyrimidine derivatives are reported.