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Issue 6, 2017
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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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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.

Graphical abstract: 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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Publication details

The article was received on 26 Jan 2017, accepted on 02 Apr 2017 and first published on 03 May 2017


Article type: Edge Article
DOI: 10.1039/C7SC00401J
Citation: Chem. Sci., 2017,8, 4475-4488
  • Open access: Creative Commons BY license
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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

    T. Yoshimura, S. Maeda, T. Taketsugu, M. Sawamura, K. Morokuma and S. Mori, Chem. Sci., 2017, 8, 4475
    DOI: 10.1039/C7SC00401J

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