DFT Study on One-carbon Unit Transfer from 1,10-CH^+- tetrahydroquinoxaline to Methylamine  

作　　者：Chuan Song QI Da Cheng FENG Hua Yang WANG Zheng Ting CAI 

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

出　　处：《Chinese Chemical Letters》2003年第1期72-75,共4页中国化学快报(英文版)

基　　金：This work was supported by the grant from the National Natural Science Foundation of China (No. 29973021)

摘　　要：Density Functional Theory (DFT) method was used in this paper to study one-carbon transfer from 1,10-tetrahydroquinoxaline, an analogue of tetrahydrofolic acid, to methylamine. This reaction can be completed via two paths. From the computation result we can conclude that a general-acid catalysis exists in this reaction. By computation we find DFT has its limitation in describing a newly incorporated structure with a unit charge.Density Functional Theory (DFT) method was used in this paper to study one-carbon transfer from 1,10-tetrahydroquinoxaline, an analogue of tetrahydrofolic acid, to methylamine. This reaction can be completed via two paths. From the computation result we can conclude that a general-acid catalysis exists in this reaction. By computation we find DFT has its limitation in describing a newly incorporated structure with a unit charge.

关 键 词：Density Functional Theory (DFT) folate cofactor tetrahydroquinoxaline one-carbon unit transfer. 

分 类 号：O643.1[理学—物理化学]