Synthesis,characterization, antioxidant properties and DFT calculation of some new pyrimidine derivatives |
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Authors: | Esvet Akbas Ertan Sahin Suat Ekin Metin Cakir Yagmur Karakus |
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Institution: | 1. Department of Chemistry, Faculty of Science, University of Van Yuzuncu Yil, Van, Turkey;2. esvakbas@hotmail.com erdem_ergan@hotmail.com;4. Department of Chemistry, Ataturk University, Erzurum, Turkey |
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Abstract: | AbstractIn this study, 5-benzoyl-4-(4-(methylthio)phenyl)-6-phenyl-1,2,3,4-tetrahydro-2-thioxo (1), oxo (2) and imino (3) pyrimidine derivatives were prepared via Multicomponent Cyclocondensation Reactions (MCRs). The compounds thiazolo3,2-a]pyrimidin-3(5H)-one (4) and thiazin-4(6H)-one (5) were obtained via the reaction of compound 1 with bromoacetic acid and 3-bromopropionic acid, respectively. Structures were determined by using FT-IR, 1H/13C NMR and elemental analyses. Also the compounds 4 and 5 were analyzed by X-ray single crystal analysis. All compounds were investigated as corrosion inhibitors using density functional theory (DFT) at the level of B3LYP/6-31G (d, p). According to the calculations, the compound 3 appears to be a good inhibitor for corrosion. On the other hand, total antioxidant properties were measured in vitro by DPPH?, ABTS?+ test, hemolysis of phenylhydrazine erythrocytes and metal chelating effect. The results were compared with standard antioxidants such as trolox and α-tocopherol. These data revealed that compounds 1, 2 and 5 are more active with respect to 3 and 4 in scavenging the radicals. |
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Keywords: | Pyrimidine DFT MCRs corrosion antioxidant properties |
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