HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >

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

This item is licensed under: Creative Commons Attribution 3.0 Unported

Files in This Item:
CS8-6 4475-4488.pdf2.2 MBPDFView/Open
Supplementary Material.pdf930 kBPDFView/Open
Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/66633

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)

Submitter: 前田 理

Export metadata:

OAI-PMH ( junii2 , jpcoar )

MathJax is now OFF:


 

 - Hokkaido University