Citation: Chuan Song QI, Da Cheng FENG, Hua Yang WANG, Zheng Ting CAI. DFT Study on One-carbon Unit Transfer from 1,10-CH⁺-tetrahydroquinoxaline to Methylamine[J]. Chinese Chemical Letters, ;2003, 14(1): 72-75. shu

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

Institute of Theoretical Chemistry, Shandong University, Jinan 250100

Received Date: 18 March 2002

Fund Project: This work was supported by the grant from the National Natural Science Foundalion of China (No.29973021)

Density Funetional Theory (DFT) method was used in this paper to study one-carbon transfer from 1.10-tetrahydroquinoxalinc, an analoguc of tetrahydrofolic aeid, to methylamine.This reaetion can be completedvia two paths. From the computation result we can conclude thai a general-aeid catalysis exists in this reaction. By computation we find DFT has its limitation in deseribing a newly incorporated structure with a unit charge.
- Density Funetional Theory (DFT),
- folate cofactor,
- tetrahydroquinoxaline,
- one-carbon unit transfer
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