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

O6; 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 e...

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Published in中国化学快报(英文版) Vol. 14; no. 1; pp. 72 - 75
Main Authors Chuan Song QI, Da Cheng FENG, Hua Yang WANG, Zheng Ting CAI
Format Journal Article
LanguageEnglish
Published Institute of Theoretieal Chemistry, Shandong University, Jinan 250100 2003
Subjects
Density Funetional Theory (DFT)
one-carbon unit transfer
folate cofactor
tetrahydroquinoxaline
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Summary:O6; 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.
ISSN:1001-8417