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Theoretical Studies of Water’s and Methanol’s Effects on Alcoholysis of N-Benzyl-3-oxo-β-sultam
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作者 孙孝敏 何茂霞 +1 位作者 冯大诚 蔡政亭 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第9期1118-1124,共7页
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* leve... 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. 展开更多
关键词 ALCOHOLYSIS n-benzyl-3-oxo-β-sultam water-assisted methanol-assisted
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