首页|Applying density functional theory on tautomerism in 3,4-dihydro pyrimidin-2(1H)-ones
Applying density functional theory on tautomerism in 3,4-dihydro pyrimidin-2(1H)-ones
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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-dihy-dropyrimidin-2(1H)-one-5-carboxylates, ethyl 4-aryl-2-hydroxy-6-methyi-1,4-dihydropyrimidine-5-carboxyiates and ethyl 4-aryi-2-hydroxy-6-methyl-3,4-dihydro-pyrimidine-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).
Gibbs free energydensity functional theory (DFT)tautomerismdihydropyrimidin-2(1H)-onesKetoForm
Asadollah FARHADI、Mohammad Ali TAKASSI
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Faculty of Science, University of Petroleum Technology Ahwaz, Ahwaz 61981- 44471, Iran
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