Theoretical investigation of dioxygen activation and hydrocarbon oxidation catalysed by bioinspired metal–organic frameworks

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

doi:10.1039/D5CC05802C

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Theoretical investigation of dioxygen activation and hydrocarbon oxidation catalysed by bioinspired metal–organic frameworks

Zi-Xian Zhan,^ab Bowen Shi,^ab Shoujun Wang,^ab Yufen Zhao,

^ab Dongru Sun*^ab and Yong Wang

*^ab

Author affiliations

* Corresponding authors

^a Institute of Drug Discovery Technology, Ningbo University, Ningbo 315211, Zhejiang, China
E-mail: sundongru@nbu.edu.cn, yong@nbu.edu.cn

^b Qian Xuesen Collaborative Research Center of Astrochemistry and Space Life Sciences, Ningbo University, Ningbo 315211, China

Abstract

Dioxygen activation by a bioinspired FeZn₄(prv)₄(btdd)₃ MOF to form 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.

This article is part of the themed collection: 2026 Pioneering Investigator Collection

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

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Chem. Commun., 2026, Advance Article

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Theoretical investigation of dioxygen activation and hydrocarbon oxidation catalysed by bioinspired metal–organic frameworks

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

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Theoretical investigation of dioxygen activation and hydrocarbon oxidation catalysed by bioinspired metal–organic frameworks

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Theoretical investigation of dioxygen activation and hydrocarbon oxidation catalysed by bioinspired metal–organic frameworks

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