Applying density functional theory on tautomerism in 3,4-dihydropyrimidin-2(1H)-ones

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• 作者：Asadollah Farhadi (1) farhadichem@yahoo.com
  Mohammad Ali Takassi (1)
• 关键词：Gibbs free energy &#8211 ; density functional theory (DFT) &#8211 ; tautomerism &#8211 ; dihydropyrimidin ; 2(1H) ; ones &#8211 ; Keto ; Form
• 刊名：Frontiers of Chemistry in China
• 出版时间：June 2011
• 出版年：2011
• 期刊代码：pc337_1673-3495
• 类别：ch
• 卷：6
• 期：2
• 页码：142-146
• 数据来源：sp

摘要

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 (K _eq).