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Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene

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Title: Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene
Authors: Takano, Hideaki Browse this author
You, Yong Browse this author
Hayashi, Hiroki Browse this author →KAKEN DB
Harabuchi, Yu Browse this author
Maeda, Satoshi Browse this author →KAKEN DB
Mita, Tsuyoshi Browse this author →KAKEN DB
Keywords: Hydrocarbons
Activation energy
Molecules
Reactivity
Irradiation
Issue Date: 5-Nov-2021
Publisher: American Chemical Society
Journal Title: ACS Omega
Volume: 6
Issue: 49
Start Page: 33846
End Page: 33854
Publisher DOI: 10.1021/acsomega.1c05102
Abstract: Ethylene, of which about 170 million tons are produced annually worldwide, is a fundamental C-2 feedstock that is widely used on an industrial scale for the synthesis of polyethylenes and polyvinylchlorides. Compared to other alkenes, however, the direct use of ethylene for the synthesis of fine chemicals such as pharmaceuticals and agrochemicals is limited, probably due to its small and gaseous character. We, herein, report a new radical difunctionalization strategy of ethylene, aided by quantum chemical calculations. Computationally proposed imidyl and sulfonyl radicals can be introduced into ethylene in the presence of an Ir photocatalyst under irradiation with blue light-emitting diodes (LEDs) (lambda(max) = 440 nm). The present reaction systems led to the selective incorporation of two molecules of ethylene into the substrate, which could be rationally explained by computational analysis.
Type: article
URI: http://hdl.handle.net/2115/84575
Appears in Collections:化学反応創成研究拠点:ICReDD (Institute for Chemical Reaction Design and Discovery : ICReDD) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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