Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate
Criegee intermediates (CIs) are important zwitterionic oxidants in the atmosphere, which affect the budget of OH radicals, amines, alcohols, organic/inorganic acids, etc. In this study, quantum chemical calculation and Born–Oppenheimer molecular dynamic (BOMD) simulation were performed to show the r...
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| Format: | Article |
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MDPI AG
2023-02-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/4/3355 |
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| author | Lei Li Qingzhu Zhang Yuanyuan Wei Qiao Wang Wenxing Wang |
| author_facet | Lei Li Qingzhu Zhang Yuanyuan Wei Qiao Wang Wenxing Wang |
| author_sort | Lei Li |
| collection | DOAJ |
| description | Criegee intermediates (CIs) are important zwitterionic oxidants in the atmosphere, which affect the budget of OH radicals, amines, alcohols, organic/inorganic acids, etc. In this study, quantum chemical calculation and Born–Oppenheimer molecular dynamic (BOMD) simulation were performed to show the reaction mechanisms of C2 CIs with glycolic acid sulfate (GAS) at the gas-phase and gas–liquid interface, respectively. The results indicate that CIs can react with COOH and OSO<sub>3</sub>H groups of GAS and generate hydroperoxide products. Intramolecular proton transfer reactions occurred in the simulations. Moreover, GAS acts as a proton donor and participates in the hydration of CIs, during which the intramolecular proton transfer also occurs. As GAS widely exists in atmospheric particulate matter, the reaction with GAS is one of the sink pathways of CIs in areas polluted by particulate matter. |
| first_indexed | 2024-03-11T08:43:55Z |
| format | Article |
| id | doaj.art-5c2f8675907847a0aa14da266a94284f |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-11T08:43:55Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
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| series | International Journal of Molecular Sciences |
| spelling | doaj.art-5c2f8675907847a0aa14da266a94284f2023-11-16T20:58:51ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-02-01244335510.3390/ijms24043355Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid SulfateLei Li0Qingzhu Zhang1Yuanyuan Wei2Qiao Wang3Wenxing Wang4Environment Research Institute, Shandong University, Qingdao 266237, ChinaEnvironment Research Institute, Shandong University, Qingdao 266237, ChinaEnvironment Research Institute, Shandong University, Qingdao 266237, ChinaEnvironment Research Institute, Shandong University, Qingdao 266237, ChinaEnvironment Research Institute, Shandong University, Qingdao 266237, ChinaCriegee intermediates (CIs) are important zwitterionic oxidants in the atmosphere, which affect the budget of OH radicals, amines, alcohols, organic/inorganic acids, etc. In this study, quantum chemical calculation and Born–Oppenheimer molecular dynamic (BOMD) simulation were performed to show the reaction mechanisms of C2 CIs with glycolic acid sulfate (GAS) at the gas-phase and gas–liquid interface, respectively. The results indicate that CIs can react with COOH and OSO<sub>3</sub>H groups of GAS and generate hydroperoxide products. Intramolecular proton transfer reactions occurred in the simulations. Moreover, GAS acts as a proton donor and participates in the hydration of CIs, during which the intramolecular proton transfer also occurs. As GAS widely exists in atmospheric particulate matter, the reaction with GAS is one of the sink pathways of CIs in areas polluted by particulate matter.https://www.mdpi.com/1422-0067/24/4/3355Criegee intermediatesglycolic acid sulfategas-phase reactionaqueous-surface reactionproton transfer |
| spellingShingle | Lei Li Qingzhu Zhang Yuanyuan Wei Qiao Wang Wenxing Wang Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate International Journal of Molecular Sciences Criegee intermediates glycolic acid sulfate gas-phase reaction aqueous-surface reaction proton transfer |
| title | Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate |
| title_full | Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate |
| title_fullStr | Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate |
| title_full_unstemmed | Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate |
| title_short | Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate |
| title_sort | theoretical study on the gas phase and gas liquid interface reaction mechanism of criegee intermediates with glycolic acid sulfate |
| topic | Criegee intermediates glycolic acid sulfate gas-phase reaction aqueous-surface reaction proton transfer |
| url | https://www.mdpi.com/1422-0067/24/4/3355 |
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