Exploring the full catalytic cycle of rhodium(<scp>i</scp>)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

• Yoshimura, Takayoshi

• Maeda, Satoshi

• Taketsugu, Tetsuya

• Sawamura, Masaya

• Morokuma, Keiji

• Mori, Seiji

書誌事項

タイトル別名

• Exploring the full catalytic cycle of rhodium(I)BINAP-catalysed isomerisation of allylic amines : a graph theory approach for path optimisation

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.

収録刊行物

• Chemical science

  Chemical science 8 (6), 4475-4488, 2017-06

  Royal Society of Chemistry

キーワード

• General Chemistry

詳細情報

• CRID: 1050001339023084928
• NII論文ID: 120006324922
• NII書誌ID: AA12555653
• DOI: 10.1039/c7sc00401j
• ISSN: 20416539
• ISSN: 20416520
• HANDLE: 2115/66633
• HANDLE: 2433/226516
• Web Site: http://pubs.rsc.org/en/content/articlepdf/2017/SC/C7SC00401J
• 本文言語コード: en
• 資料種別: journal article
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