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Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes

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Abstract

The O–O bond activation is crucial in many oxidation reactions and dioxygen reduction reactions. Herein, we performed density functional theory (DFT) calculations to investigate how the O–O bond in a MnIV–peroxo corrole complex is activated with the addition of acid to afford the high-valent MnV–oxo corrole complex. Our results showed that protonation of MnIV–peroxo leads to the Mn–hydroperoxo complex having a hybrid MnIV–OOH and MnIII(Cor.+)–OOH character. The subsequent O–O bond cleavage is however thermodynamically unfavorable. In contrast, aided with the MnIII–corrole, the O–O bond cleavage can proceed via a binuclear mechanism to produce the MnV–oxo and MnIV–OH complexes with a small barrier and a high exothermicity. These findings provide new insights into the O–O bond cleavage for Mn–hydroperoxo complexes and could offer a clue for the development of biomimetic oxidation catalysts.

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Acknowledgements

The work is supported by the grants from National Natural Science Foundation of China (No. 21673286). The computer resources were provided by High-performance Computing Platform of Renmin University of China.

Supporting Information

Calculated electronic energies, zero-point energy corrections, thermal corrections, spin densities, and Cartesian coordinates of all computed species

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  1. Key Laboratory of Advanced Light Conversion Materials and Biophotonics, Department of Chemistry, Renmin University of China, Beijing, 100872, China

    Jiangfeng Yu, Yaqing Wang, Yang Yang & Wenzhen Lai

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  1. Jiangfeng Yu
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  2. Yaqing Wang
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  3. Yang Yang
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Correspondence to Wenzhen Lai.

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Yu, J., Wang, Y., Yang, Y. et al. Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes. Top Catal 65, 493–504 (2022). https://doi.org/10.1007/s11244-021-01525-x

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