Theoretical Insight into the Reaction Mechanism and Kinetics for the Criegee Intermediate of <i>anti</i>-PhCHOO with SO<sub>2</sub>
In this study, the density functional theory (DFT) and CCSD(T) method have been performed to gain insight into the possible products and detailed reaction mechanism of the Criegee intermediate (CI) of <i>anti</i>-PhCHOO with SO<sub>2</sub> for the first time. The potential energy surfaces (PESs) hav...
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| Main Authors: | , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
MDPI AG
2020-07-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/25/13/3041 |
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