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Homogeneous catalyst modifier for alkyne semi-hydrogenation : systematic screening in an automated flow reactor and computational study on mechanisms
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Asano, Shusaku, Adams, Samuel J., Tsuji, Yuta, Yoshizawa, Kazunari, Tahara, Atsushi, Hayashi, Jun-ichiro and Cherkasov, Nikolay (2022) Homogeneous catalyst modifier for alkyne semi-hydrogenation : systematic screening in an automated flow reactor and computational study on mechanisms. Reaction Chemistry & Engineering, 7 (8). pp. 1818-1826. doi:10.1039/d2re00147k ISSN 2058-9883.
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WRAP-Homogeneous-catalyst-alkyne-semihydrogenation-screening-reactor-mechanisms-2022.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution. Download (3138Kb) | Preview |
Official URL: https://doi.org/10.1039/d2re00147k
Abstract
The selectivity of palladium catalysed hydrogenation can be improved by adding a homogeneous modifier (or poison) such as quinoline to the reaction mixture. Although such selectivity improvement by modifiers (selective catalyst poisoning) has been known for decades, we still know little about them. We, ultimately, cannot select a modifier to improve a particular process. In this study, 21 types of modifiers are screened for the semi-hydrogenation of alkynes with varying catalyst type, reaction time, and target substrate using an automated flow reactor system. All of the studied variables changed affected hydrogenation activity and selectivity confirming the effectiveness of a multi-parameter optimization. 1,10-phenanthroline marked the best selectivity beyond quinoline. The density functional theory (DFT) calculations suggest that 1,10-phenanthroline has a remarkable ability to adsorb on the irregular surface of the catalyst that effects undesirable reaction.
Item Type: | Journal Article | ||||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||
SWORD Depositor: | Library Publications Router | ||||||||
Journal or Publication Title: | Reaction Chemistry & Engineering | ||||||||
Publisher: | Royal Society of Chemistry | ||||||||
ISSN: | 2058-9883 | ||||||||
Official Date: | 1 August 2022 | ||||||||
Dates: |
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Volume: | 7 | ||||||||
Number: | 8 | ||||||||
Page Range: | pp. 1818-1826 | ||||||||
DOI: | 10.1039/d2re00147k | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Date of first compliant deposit: | 15 June 2022 | ||||||||
Date of first compliant Open Access: | 15 June 2022 | ||||||||
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