Multiproduct Reactions in High Temperature Water: Model Building and Mechanism Investigation

作者：Wang Zhizhong^*; Wang Yuanyuan; Chang Yongjuan; Dai Liyi

来源：Acta Chimica Sinica, 2011, 69(18): 2191-2195.

• high temperature water
• geraniol
• density functional theory
• model
• mechanism

Multiproduct reactions of geraniol with H(3)O( ) and (H(2)O)(6) model in high temperature water (HTW) have been investigated by the use of density functional theory calculations. A model considering both HTW ambient and water molecular is built to investigate the reaction and the results show that the reaction is total-acid-base catalyzed in high temperature. The two influence factors have been investigated separately. The energy barrier of this reaction is 205.8 kJ/mol. The results show that the local water number has more effect than overall environment.

• 出版日期2011-9-28
• 单位华东师范大学