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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (8): 1226-1231. 上一篇    下一篇

研究论文

卟吩内氢迁移反应的理论研究

廖玉婷;马思渝   

  1. 北京师范大学化学系
  • 发布日期:2003-08-15

Theoretical Study on the Transfer Reaction of Inner Hydrogen Atoms in Porphine

Liao Yuting;Ma Siyu   

  1. Department of Chemistry, Beijing Normal University
  • Published:2003-08-15

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被引次数

42 | 6

用B3LYP/6-31G~(* *)方法计算卟吩内氢迁移反应中的反应物、产物、中间体 、过渡态及其二级鞍点的结构与能量、结果表明，分步反应历程的几率较大，与实 验的预测一致，同时对几种理论研究的结果进行了分析比较。

关键词: 卟吩 P, 过渡态理论, 结构, 反应机理

The structures and energies of reactant, product, intermediate, transition-state, and second-oider saddle-point in the transfer reaction of inner hydrogen atoms in porphine are calculated by using B3LYP/6-31G* * method under certain symmetry restriction. The results show that the probability of asynchronous mechanism is larger than that of synchronous mechanism via a second-order saddle-point, which is consistent with experiment. Meanwhile, the calculated results of several kinds of theoretical methods previously are discussed.

Key words: PORPHINE P, TRANSITION STATE THEORY, STRUCTURE, REACTION MECHANISM

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