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本文用量子化学方法研究了N-甲基-N-丙烯醛基-甲酰氨向甲基-AICA转移一碳单元的反应机理,阐明了亲核进攻和质子转移先后分步进行的反应机制。计算表明反应通道A所需的活化能较低,在竞争反应中占优势。此外,本文同时分析了甲基-AICA中C(4)上取代的甲酰胺基对该反应的影响。所有计算结果与实验结论一致。
In this paper, the reaction mechanism of N-methyl-N-acrolein-carboxamide to methyl-AICA transferring one carbon unit has been studied by quantum chemical method, and the reaction mechanism has been elucidated step by step after nucleophilic attack and proton transfer. Calculations show that the activation energy required for reaction channel A is low and predominates in the competitive reaction. In addition, the effect of the formamido substituted on C (4) in methyl-AICA was also analyzed. All the results are consistent with the experimental results.