Quantum Chemical Study on a New Mechanism of One-carbon Unit Transfer Reaction: The Water-assisted Mechanism  

作　　者：乔青安 蔡政亭 冯大诚 

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

出　　处：《Chinese Journal of Chemistry》2004年第6期505-507,共3页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Nos. 20173032 and 29973021); the Foundation for Invited Professor of Shandong University and Ph.D. Special Foundation of Chinese Education Ministry.

摘　　要：It is a theoretical study on the water-assisted mechanism of one-carbon unit transfer reaction, in which the en-ergy barrier for each transition state lowered by about 80—100 kJ/mol when compared with the one in no-water-involved mechanism. The water-assisted path 4 is the favorite reaction way. Our results well explained the presumption from experiments.It is a theoretical study on the water-assisted mechanism of one-carbon unit transfer reaction, in which the en-ergy barrier for each transition state lowered by about 80—100 kJ/mol when compared with the one in no-water-involved mechanism. The water-assisted path 4 is the favorite reaction way. Our results well explained the presumption from experiments.

关 键 词：one-carbon unit transfer water-assisted mechanism energy barrier 

分 类 号：O61[理学—无机化学]