Theoretical Studies Unveil the Unusual Bonding in Oxygenation Reactions Involving Cobalt(II)-Iodylarene Complexes

Xiaolu Chen; Dongru  Sun; Lanping Gao; Zhao Yufen; Samuel De Visser; Yong Wang

doi:10.1039/D0CC07894H

Theoretical Studies Unveil the Unusual Bonding in Oxygenation Reactions Involving Cobalt(II)-Iodylarene Complexes

Xiaolu Chen, Dongru Sun, Lanping Gao, Zhao Yufen, Samuel De Visser, Yong Wang

CE - Academic & Research

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Journal	Chemical Communications
Early online date	16 Feb 2021
DOIs	https://doi.org/10.1039/D0CC07894H
Publication status	Published - 2021

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title = "Theoretical Studies Unveil the Unusual Bonding in Oxygenation Reactions Involving Cobalt(II)-Iodylarene Complexes",

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.",

author = "Xiaolu Chen and Dongru Sun and Lanping Gao and Zhao Yufen and {De Visser}, Samuel and Yong Wang",

year = "2021",

doi = "10.1039/D0CC07894H",

language = "English",

journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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T1 - Theoretical Studies Unveil the Unusual Bonding in Oxygenation Reactions Involving Cobalt(II)-Iodylarene Complexes

AU - Chen, Xiaolu

AU - Sun, Dongru

AU - Gao, Lanping

AU - Yufen, Zhao

AU - De Visser, Samuel

AU - Wang, Yong

PY - 2021

Y1 - 2021

N2 - 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.

AB - 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.

U2 - 10.1039/D0CC07894H

DO - 10.1039/D0CC07894H

M3 - Article

SN - 1359-7345

JO - Chemical Communications

JF - Chemical Communications

ER -

Theoretical Studies Unveil the Unusual Bonding in Oxygenation Reactions Involving Cobalt(II)-Iodylarene Complexes

Abstract

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