Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere
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 tripl...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-05-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/23/6/1268 |
| _version_ | 1818912414557536256 |
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| author | Chenggang Lu Yizhen Tang Wei Zhang Xunshuai Qu Zhihao Fu |
| author_facet | Chenggang Lu Yizhen Tang Wei Zhang Xunshuai Qu Zhihao Fu |
| author_sort | Chenggang Lu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-19T23:14:13Z |
| format | Article |
| id | doaj.art-d695bb07b07f4ccaa27ebe227291e6d3 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-19T23:14:13Z |
| publishDate | 2018-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-d695bb07b07f4ccaa27ebe227291e6d32022-12-21T20:02:08ZengMDPI AGMolecules1420-30492018-05-01236126810.3390/molecules23061268molecules23061268Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the AtmosphereChenggang Lu0Yizhen Tang1Wei Zhang2Xunshuai Qu3Zhihao Fu4School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, ChinaSchool of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, ChinaSchool of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, ChinaQingdao Environmental Monitoring Center, Qingdao 266003, Shandong, ChinaSchool of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, Shandong, ChinaIn 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.http://www.mdpi.com/1420-3049/23/6/1268C2H5O2BrOatmospheric reactionmechanismphotolyze |
| spellingShingle | Chenggang Lu Yizhen Tang Wei Zhang Xunshuai Qu Zhihao Fu Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere Molecules C2H5O2 BrO atmospheric reaction mechanism photolyze |
| title | Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere |
| title_full | Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere |
| title_fullStr | Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere |
| title_full_unstemmed | Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere |
| title_short | Theoretical Investigations on Mechanisms and Pathways of C2H5O2 with BrO Reaction in the Atmosphere |
| title_sort | theoretical investigations on mechanisms and pathways of c2h5o2 with bro reaction in the atmosphere |
| topic | C2H5O2 BrO atmospheric reaction mechanism photolyze |
| url | http://www.mdpi.com/1420-3049/23/6/1268 |
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