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


Ergan E., Şeker N., Akbaş B. Ç. , Akbaş E.

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, vol.87, no.5, pp.575-587, 2022 (Peer-Reviewed Journal)

  • Publication Type: Article / Article
  • Volume: 87 Issue: 5
  • Publication Date: 2022
  • Doi Number: 10.2298/jsc210419067g
  • Journal Name: JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
  • Journal Indexes: Science Citation Index Expanded, Scopus, Academic Search Premier, Aerospace Database, Aquatic Science & Fisheries Abstracts (ASFA), CAB Abstracts, Central & Eastern European Academic Source (CEEAS), Chemical Abstracts Core, Communication Abstracts, Food Science & Technology Abstracts, Metadex, Directory of Open Access Journals, Civil Engineering Abstracts
  • Page Numbers: pp.575-587

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).