Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor
Küçük Resim Yok
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Serbian Chemical Soc
Erişim Hakkı
info:eu-repo/semantics/openAccess
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, H-1-NMR, C-13-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).
Açıklama
Anahtar Kelimeler
desulfurization, DFT, characterization, quantum chemical studies, sodium azide5
Kaynak
Journal of The Serbian Chemical Society
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
87
Sayı
5
