Computational study on the mechanism and kinetics for the reaction between HO2 and n-propyl peroxy radical

Zhenli Yang; Xiaoxiao Lin; Jiacheng Zhou; Mingfeng Hu; Yanbo Gai; Weixiong Zhao; Bo long; Weijun Zhang

doi:10.1039/C9RA07503H

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Computational study on the mechanism and kinetics for the reaction between HO₂ and n-propyl peroxy radical†

Zhenli Yang,^ab Xiaoxiao Lin,

*^a Jiacheng Zhou,^ab Mingfeng Hu,^a Yanbo Gai,

^a Weixiong Zhao,^a Bo long^c and Weijun Zhang*^ad

Author affiliations

* Corresponding authors

^a Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui, China
E-mail: wjzhang@aiofm.ac.cn, lxx1989@aiofm.ac.cn

^b University of Science and Technology of China, Hefei 230026, China

^c College of Computer and Information Engineering, Guizhou Minzu University, Guiyang 550025, China

^d School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui, China

Abstract

The n-propyl peroxy radical (n-C₃H₇O₂) is the key intermediate during atmospheric oxidation of propane (C₃H₈) which plays an important role in the carbon and nitrogen cycles in the troposphere. In this paper, a comprehensive theoretical study on the reaction mechanism and kinetics of the reaction between HO₂ and n-C₃H₇O₂ was performed at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311G(d,p) level of theory. Computational results show that the HO₂ + n-C₃H₇O₂ reaction proceeds on both singlet and triplet potential energy surfaces (PESs). From an energetic point of view, the formation of C₃H₇O₂H and ³O₂ via triplet hydrogen abstraction is the most favorable channel while other product channels are negligible. In addition, the calculated rate constants for the title reaction over the temperature range of 238–398 K were calculated by the multiconformer transition state theory (MC-TST), and the calculated rate constants show a negative temperature dependence. The contributions of the other four reaction channels to the total rate constant are negligible.

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Article information

DOI: https://doi.org/10.1039/C9RA07503H
Article type: Paper
Submitted: 17 Sep 2019
Accepted: 28 Nov 2019
First published: 06 Dec 2019
This article is Open Access

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RSC Adv., 2019,9, 40437-40444

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Computational study on the mechanism and kinetics for the reaction between HO₂ and n-propyl peroxy radical

Z. Yang, X. Lin, J. Zhou, M. Hu, Y. Gai, W. Zhao, B. long and W. Zhang, RSC Adv., 2019, 9, 40437 DOI: 10.1039/C9RA07503H

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