Theoretical Studies of the Aminolysis for N-Methyl β-Sultam in Solution  

作　　者：何茂霞 冯大诚 王焕杰 蔡政亭 

机构地区：[1]Institute of Theoretical Chemistry, Shandong University, Jinan, Shandong 250100, China

出　　处：《Chinese Journal of Chemistry》2005年第10期1319-1326,共8页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （Nos. 20373034, 20173032）, and Ph.D. Special Research Foundation of The Ministry of Education of China.

摘　　要：The aminolysis and the effect of water on the aminolysis processes of n-methyl β-sultam have been studied using density functional theory （DFF） method at the B3LYP/6-31G＊ level. The stationary structures and energies have been investigated for both reactions to find two different reaction channels. Specific and general solvent effects have been evaluated and the most favored pathway was found. The presence of solvent disfavors the reaction, whereas the participation of water in the aminolysis reaction plays a positive role and reduces the activation energy greatly. All transition states in the assisted aminolysis are 35-70 kJ/mol lower than those for the non-assisted reaction.The aminolysis and the effect of water on the aminolysis processes of n-methyl β-sultam have been studied using density functional theory （DFF） method at the B3LYP/6-31G＊ level. The stationary structures and energies have been investigated for both reactions to find two different reaction channels. Specific and general solvent effects have been evaluated and the most favored pathway was found. The presence of solvent disfavors the reaction, whereas the participation of water in the aminolysis reaction plays a positive role and reduces the activation energy greatly. All transition states in the assisted aminolysis are 35-70 kJ/mol lower than those for the non-assisted reaction.

关 键 词：N-methyl β-sultam water-assisted aminolysis mechanism density functional theory （DFF） 

分 类 号：O623.411[理学—有机化学]