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