DFT study on mechanism of the classical Biginelli reaction

• 出 处: Chinese Chemical Letters
• 发表日期: 2008年03期
• 关键词: benzaldehyde condensation characterize imaginary aldehyde formulated antiviral s

The condensation of benzaldehyde,urea,and ethyl acetoacetate according to the procedure described by Biginelli was investigated at the B 3LYP/6-31G(d),B3LYP/6-31+G(d,p),and B3LYP/6-311+G(3df,2p)//B3LYP/6-31+G(d,p) levels to explore the reaction mechanism.According to the mechanism proposed by Kappe,structures of five intermediates were optimized and four transition states were found.The calculation results proved that the mechanism proposed by Kappe is right.

The condensation of benzaldehyde, urea, and ethyl acetoacetate according to the procedure described by Biginelli was investigated at the B3LYP / 6-31G (d), B3LYP / 6-31 + G (d, p), and B3LYP / 6-311 + G (3df, 2p) // B3LYP / 6-31 + G (d, p) levels to explore the reaction mechanism. According to the mechanism proposed by Kappe, structures of five intermediates were optimized and four transition states were found. calculation results proved that the mechanism proposed by Kappe is right.