Homogeneous catalyst modifier for alkyne semi-hydrogenation: systematic screening in an automated flow reactor and computational study on mechanisms

Shusaku Asano, Samuel J. Adams, Yuta Tsuji, Kazunari Yoshizawa, Atsushi Tahara, Jun Ichiro Hayashi, Nikolay Cherkasov

研究成果: ジャーナルへの寄稿学術誌査読

抄録

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.

本文言語英語
ジャーナルReaction Chemistry and Engineering
DOI
出版ステータス印刷中 - 2022

!!!All Science Journal Classification (ASJC) codes

  • 触媒
  • 化学(その他)
  • 化学工学(その他)
  • プロセス化学およびプロセス工学
  • 流体および伝熱

フィンガープリント

「Homogeneous catalyst modifier for alkyne semi-hydrogenation: systematic screening in an automated flow reactor and computational study on mechanisms」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル