Article ; Online: Mechanistic Insights into the Oxidative Degradation of Formic and Oxalic Acids with Ozone and OH Radical. A Computational Rationale.
The journal of physical chemistry. A
2023 Volume 127, Issue 6, Page(s) 1491–1498
Abstract: Gas-phase and aqueous oxidations of formic and oxalic acids with ozone and OH radicals have been thoroughly examined by DFT methods. Such acids are not only important feedstocks for the iterative construction of other organic compounds but also final ... ...
| Abstract | Gas-phase and aqueous oxidations of formic and oxalic acids with ozone and OH radicals have been thoroughly examined by DFT methods. Such acids are not only important feedstocks for the iterative construction of other organic compounds but also final products generated by mineralization and advanced oxidation of higher organics. Our computational simulation unravels both common and distinctive reaction channels, albeit consistent with known H atom abstraction pathways and formation of hydropolyoxide derivatives. Notably, reactions with neutral ozone and OH radical proceed through low-energy concerted mechanisms involving asynchronous transition structures. For formic acid, carbonylic H-abstraction appears to be more favorable than the dissociative abstraction of the acid proton. Formation of long oxygen chains does not cause a significant energy penalty and highly oxygenated products are stable enough, even if subsequent decomposition releases environmentally benign side substances like O |
|---|---|
| Language | English |
| Publishing date | 2023-02-07 |
| Publishing country | United States |
| Document type | Journal Article |
| ISSN | 1520-5215 |
| ISSN (online) | 1520-5215 |
| DOI | 10.1021/acs.jpca.2c08091 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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