Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, vol.87, no.5, pp.575-587, 2022 (SCI-Expanded)
- 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 (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
- Page Numbers: pp.575-587
- Van Yüzüncü Yıl University Affiliated: Yes
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).