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The influence of a single water molecule on the reaction of BrO + HO(2)

The influence of a single water molecule on the BrO + HO(2) hydrogen extraction reaction has been explored by taking advantage of CCSD(T)/aug-cc-pVTZ//B3LYP/6-311 +  + G(d,p) method. The reaction in the absence of water have two distinct kinds of H-extraction channels to generate HOBr + O(2) ((1)Δ(g...

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Autores principales: Zhang, Peng, Ma, Lu, Zhao, Meilian, Sun, Yuxi, Chen, Wanping, Zhang, Yunju
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10415307/
https://www.ncbi.nlm.nih.gov/pubmed/37563169
http://dx.doi.org/10.1038/s41598-023-28783-x
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author Zhang, Peng
Ma, Lu
Zhao, Meilian
Sun, Yuxi
Chen, Wanping
Zhang, Yunju
author_facet Zhang, Peng
Ma, Lu
Zhao, Meilian
Sun, Yuxi
Chen, Wanping
Zhang, Yunju
author_sort Zhang, Peng
collection PubMed
description The influence of a single water molecule on the BrO + HO(2) hydrogen extraction reaction has been explored by taking advantage of CCSD(T)/aug-cc-pVTZ//B3LYP/6-311 +  + G(d,p) method. The reaction in the absence of water have two distinct kinds of H-extraction channels to generate HOBr + O(2) ((1)Δ(g)) and HBr + O(3), and the channel of generation of HOBr + O(2) ((1)Δ(g)) dominated the BrO + HO(2) reaction. The rate coefficient of the most feasible channel for the BrO + HO(2) reaction in the absence of water is estimated to be 1.44 × 10(–11) cm(3) molecule(−1) s(−1) at 298.15 K, which is consistent with the experiment. The introduction of water made the reaction more complex, but the products are unchanged. Four distinct channels, beginning with HO(2)(…)H(2)O with BrO, H(2)O(…)HO(2) with BrO, BrO(…)H(2)O with HO(2), H(2)O(…)BrO with HO(2) are researched. The most feasible channels, stemming from H(2)O(…)HO(2) with BrO, and BrO(…)H(2)O with HO(2), are much slower than the reaction of BrO + HO(2) without water, respectively. Thus, the existence of water molecule takes a negative catalytic role for BrO + HO(2) reaction.
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spelling pubmed-104153072023-08-12 The influence of a single water molecule on the reaction of BrO + HO(2) Zhang, Peng Ma, Lu Zhao, Meilian Sun, Yuxi Chen, Wanping Zhang, Yunju Sci Rep Article The influence of a single water molecule on the BrO + HO(2) hydrogen extraction reaction has been explored by taking advantage of CCSD(T)/aug-cc-pVTZ//B3LYP/6-311 +  + G(d,p) method. The reaction in the absence of water have two distinct kinds of H-extraction channels to generate HOBr + O(2) ((1)Δ(g)) and HBr + O(3), and the channel of generation of HOBr + O(2) ((1)Δ(g)) dominated the BrO + HO(2) reaction. The rate coefficient of the most feasible channel for the BrO + HO(2) reaction in the absence of water is estimated to be 1.44 × 10(–11) cm(3) molecule(−1) s(−1) at 298.15 K, which is consistent with the experiment. The introduction of water made the reaction more complex, but the products are unchanged. Four distinct channels, beginning with HO(2)(…)H(2)O with BrO, H(2)O(…)HO(2) with BrO, BrO(…)H(2)O with HO(2), H(2)O(…)BrO with HO(2) are researched. The most feasible channels, stemming from H(2)O(…)HO(2) with BrO, and BrO(…)H(2)O with HO(2), are much slower than the reaction of BrO + HO(2) without water, respectively. Thus, the existence of water molecule takes a negative catalytic role for BrO + HO(2) reaction. Nature Publishing Group UK 2023-08-10 /pmc/articles/PMC10415307/ /pubmed/37563169 http://dx.doi.org/10.1038/s41598-023-28783-x Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Zhang, Peng
Ma, Lu
Zhao, Meilian
Sun, Yuxi
Chen, Wanping
Zhang, Yunju
The influence of a single water molecule on the reaction of BrO + HO(2)
title The influence of a single water molecule on the reaction of BrO + HO(2)
title_full The influence of a single water molecule on the reaction of BrO + HO(2)
title_fullStr The influence of a single water molecule on the reaction of BrO + HO(2)
title_full_unstemmed The influence of a single water molecule on the reaction of BrO + HO(2)
title_short The influence of a single water molecule on the reaction of BrO + HO(2)
title_sort influence of a single water molecule on the reaction of bro + ho(2)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10415307/
https://www.ncbi.nlm.nih.gov/pubmed/37563169
http://dx.doi.org/10.1038/s41598-023-28783-x
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