| Theoretical Studies of Water’s and Methanol’s Effects on Alcoholysis of N-Benzyl-3-oxo-β-sultam |
| |
| 作者姓名： | SUN Xiao-Min HE Mao-Xia FENG Da-cheng CAI Zheng-Ting |
| |
| 作者单位： | Environment Research Institute Shandong University，Environment Research Institute Shandong University，Environment Research Institute Shandong University，Institute of Theoretical Chemistry Shandong University，Jinan 250100 China，Jinan 250100 China，Jinan 250100 China，Jinan 250100 China |
| |
| 基金项目： | This work was supported by the National Natural Science Foundation of China (No. 20373034 and 20603030)，Post-doctor Research Foundation of Shandong Province (No. 200601007) |
| |
| 摘 要： | The mechanisms about the water’s and methanol’s effects on the alcoholysis of N-benzyl-3-oxo-β-sultam together with their differences have been studied by using density func- tional theory at the B3LYP/6-31G* level. The results, in comparison with a previous study on the relative reaction without the assistance of water and methanol, show that the added water or methanol can remarkably reduce the energy barrier of alcoholysis reaction of N-benzyl-3-oxo- β-sultam and the most favorite pathway is the breaking of C–N bond instead of S–N. It is also found that the reaction energy barrier of methanol-assisted alcoholysis is a little higher than that of the water-assisted one.
|
| 关 键 词： | alcoholysis N-benzyl-3-oxo-β-sultam water-assisted methanol-assisted |
| 收稿时间： | 2007-01-12 |
| 修稿时间： | 2007-04-16 |
| 本文献已被 CNKI 维普 等数据库收录！ |
