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Exploring the full catalytic cycle of rhodium(I)BINAP-catalysed isomerisation of allylic amines : a graph theory approach for path optimisation
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Title: | Exploring the full catalytic cycle of rhodium(I)BINAP-catalysed isomerisation of allylic amines : a graph theory approach for path optimisation |
Authors: | Yoshimura, Takayoshi Browse this author | Maeda, Satoshi Browse this author →KAKEN DB | Taketsugu, Tetsuya Browse this author | Sawamura, Masaya Browse this author | Morokuma, Keiji Browse this author | Mori, Seiji Browse this author |
Issue Date: | Jun-2017 |
Publisher: | Royal Society of Chemistry |
Journal Title: | Chemical science |
Volume: | 8 |
Issue: | 6 |
Start Page: | 4475 |
End Page: | 4488 |
Publisher DOI: | 10.1039/c7sc00401j |
Abstract: | We explored the reaction mechanism of the cationic rhodium(I)-BINAP complex catalysed isomerisation of allylic amines using the artificial force induced reaction method with the global reaction route mapping strategy, which enabled us to search for various reaction paths without assumption of transition states. The entire reaction network was reproduced in the form of a graph, and reasonable paths were selected from the complicated network using Prim's algorithm. As a result, a new dissociative reaction mechanism was proposed. Our comprehensive reaction path search provided rationales for the E/Z and S/R selectivities of the stereoselective reaction. |
Rights: | https://creativecommons.org/licenses/by/3.0/ |
Type: | article |
URI: | http://hdl.handle.net/2115/66633 |
Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 前田 理
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