Citation: Jin Guang Ma, Ji Ming Zhang, Hai Hui Jiang, Wan Yong Ma, Jian Hua Zhou. DFT study on mechanism of the classical Biginelli reaction[J]. Chinese Chemical Letters, ;2008, 19(3): 375-378. doi: 10.1016/j.cclet.2007.11.030 shu

DFT study on mechanism of the classical Biginelli reaction

School of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250353, China

Received Date: 27 August 2007

Fund Project: This work was supported by the Natural Science Foundation of Shandong Province, China (Nos. Y2006B42 and Y2006B24).

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. The calculation results proved that the mechanism proposed by Kappe is right.
- Biginelli reaction,
- Dihydropyrimidines,
- Transition state,
- DFT study
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