Theoretical investigation of dioxygen activation and hydrocarbon oxidation catalysed by bioinspired metal–organic frameworks
Dioxygen activation by a bioinspired FeZn<sub>4</sub>(prv)<sub>4</sub>(btdd)<sub>3</sub> MOF to form high-spin (<i>S</i> = 2) iron(IV)-oxo active species was revealed to proceed <i>via</i> two-state reactivity. The iron(IV)-oxo species containing the Lewis acid Zn<sup>2+</sup> cation hydroxylates cyclohexane with an energy barrier of only 15.1 kcal mol<sup>-1</sup>, which is reminiscent of the indispensable role of the Ca<sup>2+</sup> ion in the PSII system.
Authors
- Shoujun Wang (ORCID: https://orcid.org/0000-0003-4354-4166)
- Yufen Zhao (ORCID: https://orcid.org/0000-0002-8513-1354)
- Dongru Sun
- Yong Wang
- Bowen Shi
- Zi-Xian Zhan
Institutions
- Ningbo University (CN)
Publication Details
- Journal
- Chemical Communications
- Published
- 2026-01-01
- DOI
- https://doi.org/10.1039/d5cc05802c
- Primary Topic
- Metal-Catalyzed Oxygenation Mechanisms
- Type
- article
- Field-Weighted Citation Impact
- 0.00