Synthesis, Characterization, and DFT Calculation of Some New Pyrimidine Derivatives and Theoretical Studies on the Corrosion Inhibition Performance
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).
- Journal
- IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION
- Year
- 2022
- Volume
- 41
- Issue
- 5
- Pages
- 1643-1656
- ISSN
- 1021-9986
- DOI
- 10.30492/ijcce.2021.521495.4479
- WoS UID
- WOS:000894138200011