Experimental and theoretical study on a one-pot, three-component route to 3,4-dihydropyrimidin-2(1H)-ones/thiones TiCl3OTf-[bmim]Cl

摘要

In this study a synthetic method using TiCl3OTf-ionic liquid was reported for synthesis of 3,4-dihydropyrimidin-2(1H)-ones/thiones (3,4-DHPMs). Condensation reactions were carried out for aldehydes, ethyl acetoacetate, and ammonium acetate. In the reaction 1-butyl-3-methylimidazolium chloride ([bmim]Cl) was used as an ionic liquid in the presence of TiCl3OTf catalyst under solvent-free conditions at 140 A degrees C. The advantages of this method are high yield of product, short reaction time, and reusable catalyst. A mechanism was proposed for this condensation reaction, and all steps of the suggested mechanism were confirmed by density functional theory calculations using the B3LYP/6-311G level of theory.