引用本文:
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
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
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
DFT study on mechanism of the classical Biginelli reaction
摘要:
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.
English
DFT study on mechanism of the classical Biginelli reaction
Abstract:
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.
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Key words:
- Biginelli reaction
- / Dihydropyrimidines
- / Transition state
- / DFT study
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