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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (7): 1031-1037. 上一篇    下一篇

研究论文

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

康从民;戚传松;冯大诚;蔡政亭   

  1. 山东大学理论化学研究所.济南(250100)
  • 发布日期:2001-07-15

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

Kang Congmin;Qi Chuansong;Feng Dacheng;Cai Zhengting   

  1. Shandong Univ, Inst Theoret Chem.Jinan(250100)
  • Published:2001-07-15

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被引次数

1

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。

关键词: 咪唑啉盐, 质子传递, 叶酸, 辅酶, 模型化合物, 半经验方程, 量子化学, 苯二胺P, 转移单元, 一碳化学

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.

Key words: PROTON TRANSFER, FOLIC ACID, COENZYME, MODEL COMPOUND, SEMIEMPIRICAL EQUATIONS, QUANTUM CHEMISTRY, BENZENEDIAMINE P, TRANSPOSABLE ELEMENT, C1 CHEMISTRY

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