Science in China Series B: Chemistry

, Volume 45, Issue 3, pp 257–266 | Cite as

Quantum chemical study on the one-carbon unit transfer of imidazolinium

  • Kang Congmin 
  • Chuansong Qi
  • Dacheng Feng
  • Zhengting Cai
Article
  • 23 Downloads

Abstract

One-carbon unit transfer reaction of folate cofactor model compound, 1-acetyl-2-methyl-imidazolinium, with 1,2-diaminobenzene has been studied theoretically with ONIOM method. The result shows that there are two pathways to complete this reaction because the imidazolinium ring has two breaking patterns. Both the two pathways have six steps. They are combination of two reactants, proton migration, break of five-membered ring, formation of benzimidazole derivate, another proton migration, and formation of final products. In each of the above pathways, the two proton migration steps have higher energy, which illuminate that the reaction is catalyzed by general acid-base. This fact agrees with the experimental results of enzymatic one-carbon unit transfer at oxidation level of formate.

Keywords

folate cofactor model one-carbon unit transfer imidazolinium ONIOM method 

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Copyright information

© Science in China Press 2002

Authors and Affiliations

  • Kang Congmin 
    • 1
    • 2
  • Chuansong Qi
    • 1
  • Dacheng Feng
    • 1
  • Zhengting Cai
    • 1
  1. 1.Institute of Theoretical ChemistryShandong UniversityJinanChina
  2. 2.Department of Chemical EngineeringShandong Institute of Light IndustryJinanChina

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