A theoretical study on the mechanism of a novel one-carbon unit transfer reaction |
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| Authors: | Haiyan Zhu Jing Zhang Zhenyi Wen Yongning Liu |
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| Institution: | (1) State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, 710049, Shaanxi, People’s Republic of China;(2) Department of Chemistry and Chemical Engineering, Weinan Teacher’s University, Weinan, 714000, Shaanxi, People’s Republic of China;(3) The 213th Research Institute of China Ordnance Industry, Xi’an, 710061, Shaanxi, People’s Republic of China;(4) Institute of Modern Physics, Northwest University, Xi’an, 710069, People’s Republic of China |
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| Abstract: | The mechanism of one-carbon unit transfer reaction between tetrahydrofolate coenzymes model compound (e.g., benzimidazolium)
and Grignard reagent has been investigated employing the DFT and B3LYP/6-31G* levels of theory. Three consecutive reactions
leading to major products N,N′-dimethyl-ophenylenediamine and acetone have been proposed and discussed. For these reactions, the structure parameters, vibrational
frequencies, and energies for each stationary point have been calculated, and the corresponding reaction mechanism has been
given by the potential energy surface, which is drawn according to the relative energies. The calculated results show that
the corresponding major products N,N′-dimethyl-ophenylenediamine and acetone are in agreement with experimental findings, which provided a new illustration and guidance for
these reactions. |
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