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タイトル: | Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation |
著者: | Yoshimura, Takayoshi Maeda, Satoshi Taketsugu, Tetsuya Sawamura, Masaya Morokuma, Keiji Mori, Seiji |
著者名の別形: | 諸熊, 奎治 |
発行日: | 1-Jun-2017 |
出版者: | Royal Society of Chemistry (RSC) |
誌名: | Chemical Science |
巻: | 8 |
号: | 6 |
開始ページ: | 4475 |
終了ページ: | 4488 |
抄録: | 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. |
著作権等: | This journal is © The Royal Society of Chemistry 2017 This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
URI: | http://hdl.handle.net/2433/226516 |
DOI(出版社版): | 10.1039/c7sc00401j |
PubMed ID: | 28970877 |
出現コレクション: | 学術雑誌掲載論文等 |
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