From Lithium and Sodium Superoxides to Singlet‐Oxygen – Insights into the Mechanism of Dissociation Using SHARC‐MD
Dennis S Pietruschka, Aleksandr Zaichenko, Martin Richter, Stefanie Gräfe, Doreen Mollenhauer · 2024
Read From Lithium and Sodium Superoxides to Singlet‐Oxygen – Insights into the Mechanism of Dissociation Using SHARC‐MD by Dennis S Pietruschka, Aleksandr Zaichenko, Martin Richter, Stefanie Gräfe, Doreen Mollenhauer (2024) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-11614374.txt.
Description
Dennis Pietruschka and co-authors studied how lithium and sodium superoxides can release singlet oxygen in a 2024 chemistry paper. Singlet oxygen is a highly reactive form of oxygen linked to these battery relevant compounds. Past work traced its birth to a reaction between two superoxide units. A second path, simple splitting of one unit, had been suggested as well. The team mapped that splitting path with high level quantum calculations.
They found the crossing points where a splitting molecule can switch to the state that yields singlet rather than normal oxygen. Molecular dynamics runs that hop between states then followed the split in time. A small share of runs ended in singlet oxygen for both compounds, with lithium higher than sodium. That order reverses the trend reported before, the authors note. They present splitting as a real second path to singlet oxygen.
Catalog record
| CREATOR | Dennis S Pietruschka, Aleksandr Zaichenko, Martin Richter, Stefanie Gräfe, Doreen Mollenhauer |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 60 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |