Theoretical Studies of Water’s and Methanol’s Effects on Alcoholysis of N-Benzyl-3-oxo-β-sultam |
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作者姓名: | SUN Xiao-Min HE Mao-Xia FENG Da-cheng CAI Zheng-Ting |
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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 |
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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) |
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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.
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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 |
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