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Chemical Communications

Theoretical Investigation of dioxygen activation and hydrocarbon oxidation catalysed by the bioinspired metal-organic frameworks

Zi-Xian Zhan,   Bowen Shi,   Shoujun Wang,   Yufen Zhao,   Dongru Sun  and  Yong Wang  

Abstract

Dioxygen activation by the bioinspired FeZn4(prv)4(btdd)3 MOF to form the high-spin (S = 2) iron(IV)−oxo active species was revealed to proceed via two-state reactivity. The iron(IV)−oxo species containing the Lewis acid Zn2+ cation hydroxylates cyclohexane with an energy barrier of only 15.1 kcal mol-1, which is reminiscent of the indispensable role of the Ca2+ ion in the PSII system.

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Article information

DOI
https://doi.org/10.1039/D5CC05802C
Article type
Communication
Submitted
13 Oct 2025
Accepted
05 Jan 2026
First published
06 Jan 2026

Chem. Commun., 2026, Accepted Manuscript

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Theoretical Investigation of dioxygen activation and hydrocarbon oxidation catalysed by the bioinspired metal-organic frameworks

Z. Zhan, B. Shi, S. Wang, Y. Zhao, D. Sun and Y. Wang, Chem. Commun., 2026, Accepted Manuscript , DOI: 10.1039/D5CC05802C

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