N-甲基-N-丙烯醛基-甲酰氨与甲基-AICA 一碳单元转移反应的量子化学研究

A Quantum Study of One-carbon Unit Transfer between N-Methyl-N-acroloyl-formamide and Methyl-AICA

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。

The mechanism of one-carbon unit transfer between N-methyl-N-acroloyl-formamide and M-AICA was investigated by quantum methods. The reaction goes through a nucleophilic attack process followed by a proton transfer process. The results indicate that channel A is much favored due to its lower active energy barrier. Furthermore, the influence of 4-carboxamindde on M-AICA was also discussed. Our results are in good agreement with those from experiments.