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, cilt.87, sa.5, ss.575-587, 2022 (SCI-Expanded)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 87 Sayı: 5
  • Basım Tarihi: 2022
  • Doi Numarası: 10.2298/jsc210419067g
  • Dergi Adı: JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-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
  • Sayfa Sayıları: ss.575-587
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

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).