Study on the Isomerization Mechanism of ONOOH by DFT

Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (10): 1577-1581. Previous Articles Next Articles

Original Articles

过亚硝酸异构化反应机理的密度泛函理论研究

王辉宪;彭清静;罗明道$D曾跃

湖南农业大学理学院应用化学系;吉首大学生物资源与环境科学学院化学系;武汉大学化学与分子科学学院$D湖南师范大学化学化工学院

发布日期:2003-10-15

Study on the Isomerization Mechanism of ONOOH by DFT

Wang Huixian;Peng Qingjing;Luo Mindao;Zeng Yue

Department of Chemistry, Jishou University;College of Chemistry and Molecular Sciences, Wuhan University;College of Chemistry, Hunan Normal University

Published:2003-10-15

Abstract

The isomerization mechanism of peroxynitrous acid (ONOOH) in the aqueous solution has been studied by using density function theory. The geometries of reactants, transition states, intermediates and products have been optimized by B3LYP/6-31G(d) basis set and verified by frequency analysis. The reaction pathway was traced by Fukui's theory of intrinsic reaction coordinate (IRC) . The reaction channels were verified. The study shows thai the isomerization reaction is a multi-step and multi-channel complex one, and highly exothermic. Among them the channel (1) is a principal one. The activation energy is 129. 9 kJ/mol. The absolute rate constant is 1.95 * 10~(-10)s ~(-1).

Key words: DFT, ONOOH, ISOMERIZATION, REACTION MECHANISM, CONFIGURATION

CLC Number:

O621

Cite this article

Wang Huixian;Peng Qingjing;Luo Mindao;Zeng Yue. Study on the Isomerization Mechanism of ONOOH by DFT[J]. Acta Chimica Sinica, 2003, 61(10): 1577-1581.

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过亚硝酸异构化反应机理的密度泛函理论研究

Study on the Isomerization Mechanism of ONOOH by DFT

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