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Understanding the mechanism of direct visible-light-activated [2+2] cycloadditions mediated by Rh and Ir photocatalysts: combined computational and spectroscopic studies

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Title
Understanding the mechanism of direct visible-light-activated [2+2] cycloadditions mediated by Rh and Ir photocatalysts: combined computational and spectroscopic studies
Author(s)
Hoimin Jung; Mannkyu Hong; Marchini, Marianna; Villa, Marco; Steinlandt, Philipp S.; Huang, Xiaoqiang; Hemming, Marcel; Meggers, Eric; Ceroni, Paola; Jiyong Park; Mu-Hyun Baik
Publication Date
2021-07-28
Journal
CHEMICAL SCIENCE, v.12, no.28, pp.9673 - 9681
Publisher
ROYAL SOC CHEMISTRY
Abstract
The mechanism of [2 + 2] cycloadditions activated by visible light and catalyzed by bis-cyclometalated Rh(iii) and Ir(iii) photocatalysts was investigated, combining density functional theory calculations and spectroscopic techniques. Experimental observations show that the Rh-based photocatalyst produces excellent yield and enantioselectivity whereas the Ir-photocatalyst yields racemates. Two different mechanistic features were found to compete with each other, namely the direct photoactivation of the catalyst-substrate complex and outer-sphere triplet energy transfer. Our integrated analysis suggests that the direct photocatalysis is the inner working of the Rh-catalyzed reaction, whereas the Ir catalyst serves as a triplet sensitizer that activates cycloaddition via an outer-sphere triplet excited state energy transfer mechanism.
URI
https://pr.ibs.re.kr/handle/8788114/10114
DOI
10.1039/d1sc02745j
ISSN
2041-6520
Appears in Collections:
Center for Catalytic Hydrocarbon Functionalizations(분자활성 촉매반응 연구단) > 1. Journal Papers (저널논문)
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