Theoretical study on OH radical generation from the reaction of Fe2+ and H2O2 in gas phase

被引：0

作者：

Zhao, HM ^{[1
]}

Sun, CK ^{[1
]}

Liu, K ^{[1
]}

Li, ZH ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

ACTA CHIMICA SINICA | 2003年 / 61卷 / 12期

关键词：

hydrogen peroxide; OH radical; B3LYP;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The reaction pathway in which OH radical generated from the interaction of Fe2+ with H2O2 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 Fe2+ with H2O2 produces an intermediate complex (FeO2H2)(2+). Then O-O 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 Fe2+ with H2O2 and the d orbital electron of Fe2+ promote the cleavage of O-O bond. The existence of ferrous favors the generation of OH radical.

引用

页码：1934 / 1938

页数：5

共 12 条

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