Synthesis, Characterization, and DFT Calculation of Some New Pyrimidine Derivatives and Theoretical Studies on the Corrosion Inhibition Performance
Küçük Resim Yok
Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Jihad Daneshgahi
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, 5-benzoyl-6-phenyl-4- (4- (trifluoromethoxy) phenyl) - 1,2,3,4-tetrahydroxypyrimidine (1); 5-benzoyl-6-phenyl-4- (4- (trifluoromethoxy) phenyl) -1,2,3,4-tetrahydrothioxypyrimidine (2) and 5-benzoyl-6-phenyl-4- (3,5-dimethoxy) phenyl) -1,2,3,4-tetrahydrothioxypyrimidine (3) compounds were prepared via Biginelli condensation reaction using Metal-organic framework (MIL- 101) as an active catalyst. It was established to be an active heterogeneous catalyst for a three-component Biginelli condensation reaction with good yields (75-80 %). Moreover, the catalyst could easily be recovered and recycled without any significant loss of its catalytic activity. Also the compounds 5-benzoyl-6-phenyl-3-acetyl-4-(4-hydroxyphenyl)-1,2,3,4-tetrahydrothioxypyrimidine (4) and 5- benzoyl-6-phenyl-3-acetyl-4-(4-trifluoromethoxy)phenyl)1,2,3,4-tetrahydrothioxypyrimidine (5) were obtained acetylation reaction. The structures were characterized on the basis of H-1-NMR, C-13-NMR, FT-IR, and elemental analysis. And also molecular characterizations of compound 4 were analyzed by X-ray crystal analysis. In addition, the corrosion inhibition activity of synthesized compounds was examined with theoretical calculation using DFT method at the level of B3LYP / 6-31G (d, p).
Açıklama
Anahtar Kelimeler
Tetrahydropyrimidines, Biginelli, X-ray crystal analysis, DFT
Kaynak
Iranian Journal of Chemistry & Chemical Engineering-International English Edition
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
41
Sayı
5
