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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

Yoshimura, Takayoshi; Maeda, Satoshi; Taketsugu, Tetsuya et al.

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

Permalink : https://hdl.handle.net/2115/66633

このアイテムのアクセス数:859件（2026-08-14 01:04 集計）

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CS8-6 4475-4488 pdf 2.15 MB 597
Supplementary Material pdf 930 KB 363

論文情報

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アクセス権
open access
URI
https://hdl.handle.net/2115/66633
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
Yoshimura, Takayoshi
e-Rad_Researcher
60584836
著者名
Maeda, Satoshi
著者名
Taketsugu, Tetsuya
著者名
Sawamura, Masaya
著者名
Morokuma, Keiji
著者名
Mori, Seiji
言語
英語
発行日
2017-06
出版者
Royal Society of Chemistry
収録物名
Chemical science
巻(号)
8(6)
ページ
4475-4488
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.
資源タイプ
学術雑誌論文
出版タイプ
Version of Record
権利情報
Creative Commons Attribution 3.0 Unported
PISSN
2041-6520
関連情報 (isIdenticalTo)
出版社版DOI
https://doi.org/10.1039/c7sc00401j