Citation: Wang Zhuqing, Tian Fenyi, Zhang Yongqi, Wen Mingjie. Hydrogen Abstraction Reaction Mechanism of HO₂ with HONO and Its Isomers[J]. Chemistry, ;2019, 82(7): 649-654. shu

Hydrogen Abstraction Reaction Mechanism of HO₂ with HONO and Its Isomers

1.
Analytical and Testing Center, Sichuan University of Science & Engineering, Zigong 643000
2.
Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong 723000

Corresponding author: Wang Zhuqing, wangzq128@163.com
Received Date: 20 February 2019
Accepted Date: 26 April 2019

Figures(2)

The mechanism for the reaction of HO₂ with HONO and its isomers was investigated at the CCSD(T)/aug-cc-pVTZ//M06-2X/6-311+G(3d, 2p) level. The results showed that HONO has three different isomers, labeled as cis-HONO, trans-HONO and HNO₂, and HNO₂ is the most stable in them. The energy barrier of HO₂+HNO₂ is lower by 8.2~13.8 kcal·mol^-1 than that of the other two reactions of cis-HONO+HO₂ and trans-HONO+HO₂. The rate constants of these three reactions were calculated by the traditional transition state theory with Wigner correction in the temperature range of 240~425 K. The calculated results showed that the rate constant of HO₂+HNO₂ reaction is larger by 4~9 orders of magnitude than those of cis-HONO+HO₂ and trans-HONO+HO₂, indicating that the total rate constants for the reaction of HO₂ with HONO and its isomers mainly lie on the contribution of HO₂+HNO₂ reaction.
- HONO,
- HO₂,
- Reactions mechanism,
- Rate constant
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Hydrogen Abstraction Reaction Mechanism of HO2 with HONO and Its Isomers

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通讯作者: 陈斌, bchen63@163.com

Hydrogen Abstraction Reaction Mechanism of HO₂ with HONO and Its Isomers