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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
Maeda, Satoshi
Taketsugu, Tetsuya
Sawamura, Masaya
Morokuma, Keiji
Mori, Seiji
Author's alias: 諸熊, 奎治
Issue Date: 1-Jun-2017
Publisher: Royal Society of Chemistry (RSC)
Journal title: Chemical Science
Volume: 8
Issue: 6
Start page: 4475
End page: 4488
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: 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(Published Version): 10.1039/c7sc00401j
PubMed ID: 28970877
Appears in Collections:Journal Articles

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