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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (12): 1934-1938. 上一篇    下一篇

研究论文

气相中Fe~(2+)和H_2O_2作用生成OH自由基的理论研究

赵红梅;孙成科;刘鲲;李宗和   

  1. 北京师范大学化学系
  • 发布日期:2003-12-15

Theoretical Study on OH Radical Generation from the Reaction of Fe~ (2+) and H_2O_2 in Gas Phase

Zhao Hongmei;Sun Chengke;Liu Kun;Li Zonghe   

  1. Department of Chemistry, Beijing Normal University
  • Published:2003-12-15

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651

被引次数

2

利用B3LYP方法，在6-311G基组下研究了气相中Fe~(2+)与H_2O_2作用生成OH自 由基的反应途径，探讨了铁离子对生成羟基自由基所起的作用。结果表明反应的途 径为：Fe~(2+)与H_2O_2首先形成中间体（FeO_2H_2）~(2+)，然后能过O-O键的断 裂生成中间体（HOFeOH）~(2+)，再断Fe-OH键生成羟基自由基，Fe~(2+)和H_2O_2 的电荷强烈相互作用以及Fe~(2+)的d轨道上的电子促进H_2O_2中的O-O键断裂，生 成羟基自由基。

关键词: 过氧化氢, 羟基, 游离基, 相互作用

The reaction pathway in which OH radical generated from ihe interaction of Fe~(2+) with H_2O_2 was investigated theoretically at the B3LYP/6-311G* * level. The role of ferrous ion in the radical generation was studied. The most favarable reaction pathway was confirmed. Interaction of Fe with H_2O_2 produces an intermediate complex (FeO_2H_2)~(2+) . Then 0-0 bond breaks to produce an intermediate complex (HOFeOH)~(2+) . Fe-OH bond breaks to produce OH radical. In the reaction, the strong charge interaction of Fe~(2+) with H_2O_2 ami the d orbital electron of Fe~(2+) promote the cleavage of 0-0 bond. The existence of ferrous favors the generation of OH radical.

Key words: HYDROGEN PEROXIDE, HYDROXY GROUP, FREE RADICAL, INTERACTIONS

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