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Molecules 2018, 23(6), 1268; https://doi.org/10.3390/molecules23061268

Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere

1
School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, China
2
Qingdao Environmental Monitoring Center, Qingdao 266003, Shandong, China
*
Author to whom correspondence should be addressed.
Received: 20 April 2018 / Revised: 22 May 2018 / Accepted: 23 May 2018 / Published: 25 May 2018
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
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Abstract

In this work, feasible mechanisms and pathways of the C2H5O2 + BrO reaction in the atmosphere were investigated using quantum chemistry methods, i.e., QCISD(T)/6-311++G(2df,2p)//B3LYP/6-311++G(2df,2p) levels of theory. Our result indicates that the title reaction occurs on both the singlet and triplet potential energy surfaces (PESs). Kinetically, singlet C2H5O3Br and C2H5O2BrO were dominant products under the atmospheric conditions below 300 K. CH3CHO2 + HOBr, CH3CHO + HOBrO, and CH3CHO + HBrO2 are feasible to a certain extent thermodynamically. Because of high energy barriers, all products formed on the triplet PES are negligible. Moreover, time-dependent density functional theory (TDDFT) calculation implies that C2H5O3Br and C2H5O2BrO will photolyze under the sunlight. View Full-Text
Keywords: C2H5O2; BrO; atmospheric reaction; mechanism; photolyze C2H5O2; BrO; atmospheric reaction; mechanism; photolyze
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Lu, C.; Tang, Y.; Zhang, W.; Qu, X.; Fu, Z. Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere. Molecules 2018, 23, 1268.

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