| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1256487 | Chinese Chemical Letters | 2008 | 4 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
Jin Guang Ma, Ji Ming Zhang, Hai Hui Jiang, Wan Yong Ma, Jian Hua Zhou,