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篇目详细内容 |
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【篇名】 |
Applying density functional theory on tautomerism in 3,4-dihydropyrimidin-2(1H)-ones |
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【刊名】 |
Frontiers of Chemistry in China |
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【刊名缩写】 |
Front. Chem. China |
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【ISSN】 |
1673-3495 |
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【EISSN】 |
1673-3614 |
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【DOI】 |
10.1007/s11458-011-0237-6 |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2011 |
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【卷期】 |
6
卷2期 |
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【页码】 |
142-146
页,共
5
页 |
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【作者】 |
Asadollah FARHADI;
Mohammad Ali TAKASSI;
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【关键词】 |
Gibbs free energy; density functional theory (DFT); tautomerism; dihydropyrimidin-2(1H)-ones; Keto-Form |
【摘要】 |
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In the present study, the density functional theory (DFT) and Gibbs free energy calculations were performed to investigate the stability and tautomerism of C4-substituted-3,4-dihydropyrimidin-2(1H)-ones. Three different forms are possible for the ethyl 3,4-dihydropyrimidinones (ethyl 4-aryl-6-methyl-3,4-dihydropyrimidin-2(1H)-one-5-carboxylates, ethyl 4-aryl-2-hydroxy-6-methyl-1,4-dihydropyrimidine-5-carboxylates and ethyl 4-aryl-2-hydroxy-6-methyl-3,4-dihydropyrimidine-5-carboxylates) forms that the most stable form is ethyl 4-aryl-6-methyl-3,4-dihydropyrimidin-2(1H)-one-5-carboxylates (keto-form). The obtained data showed that the substitution on the C4-substitut position can be effective on the equilibrium constant (Keq). |
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