Theoretical studies unveil the unusual bonding in oxygenation reactions involving cobalt(II)-iodylarene complexes

Xiaolu Chen; Dongru Sun; Lanping Gao; Yufen Zhao; Sam P. de Visser; Yong Wang

doi:10.1039/D0CC07894H

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Theoretical studies unveil the unusual bonding in oxygenation reactions involving cobalt(ii)-iodylarene complexes†

Xiaolu Chen,^ab Dongru Sun,*^ab Lanping Gao,^ab Yufen Zhao,

^ab Sam P. de Visser

*^c and Yong Wang

*^ab

Author affiliations

* Corresponding authors

^a Institute of Drug Discovery Technology, Ningbo University, Ningbo, 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, Zhejiang, China

^c Manchester Institute of Biotechnology and Department of Chemical Engineering and Analytical Science, The University of Manchester, 131 Princess Street, Manchester M1 7DN, UK
E-mail: sam.devisser@manchester.ac.uk

Abstract

DFT calculations reveal that the iodine of cobalt(II)-iodylarene complexes acts as a directing group via halogen bonding interaction to substrates. A transient 3c-4e bond is formed during oxidation reactions to decrease the activation energy by electron delocalization. Dehydrogenation of dihydroantharacene proceeds via a novel concerted hydride transfer/proton transfer mechanism.

This article is part of the themed collection: Bioinspired metal complexes for chemical transformations and catalysis

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Article information

DOI: https://doi.org/10.1039/D0CC07894H
Article type: Communication
Submitted: 04 12 2020
Accepted: 15 2 2021
First published: 16 2 2021

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Chem. Commun., 2021,57, 3115-3118

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Theoretical studies unveil the unusual bonding in oxygenation reactions involving cobalt(II)-iodylarene complexes

X. Chen, D. Sun, L. Gao, Y. Zhao, S. P. de Visser and Y. Wang, Chem. Commun., 2021, 57, 3115 DOI: 10.1039/D0CC07894H

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Chemical Communications

Theoretical studies unveil the unusual bonding in oxygenation reactions involving cobalt(ii)-iodylarene complexes†

Abstract

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Theoretical studies unveil the unusual bonding in oxygenation reactions involving cobalt(II)-iodylarene complexes

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