3,4,4-三甲基-1-乙酰基咪唑啉盐向邻苯二胺转移一 碳单元反应的理论研究

用PM3-MO半经验方法对叶酸辅酶模型化合物3,4,4-三甲基-1-乙酰基咪唑啉盐向邻苯二胺转移一碳单元的反应进行了理论研究。结果表明，咪唑环有两种开环方式，该反应可能通过两种途径实现，每一种途径都经历了六个反应步骤，包括两次质子转移步骤，其中第二次质子转移是限速步骤。优化计算了所有步骤的中间体和过渡态的结构，各个中间体和过渡态具有不同的构型，构象和能量。

Theoretical study on the one-carbon unit transfer reaction of 1- acetyl-3,4,4-trimethylimidazolinium with 1,2-diaminobenzene

One-carbon unit transfer reaction of imidazolinium (a model of folate cofactor) with 1,2-diaminobenzene has been studied using PM3 semi-empirical molecular orbital calculations. The results show that there are two pathways to complete this reaction because the imidazolinium ring has two different breaking patterns. These two ways both have six steps, including two proton - migrating steps that limit the reaction rate. The structures and energies of the intermediates and transition states have been calculated, all the intermediates and transition states have different conformations.