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Proofreading Experimentally Assigned Stereochemistry Through Q2MM Predictions in Pd-Catalyzed Allylic Aminations

06 May 2021, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

We present a modelling method which can predict the enantioselectivity of Pd-catalyzed allylic amination with P,N-ligands. The Q2MM method employed here is accurate enough to identify errors in enantiomer assignment from literature data.

Keywords

Q2MM
Tsuji-Trost
Asymmetric Catalysis
Prediction

Supplementary materials

Title
Description
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Title
Pdallyl 2021 04 30
Description
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Pdallyl SI 2021 04 26
Description
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Pdallyl SI 2021 04 26
Description
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Now Published

Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations [opens in a new tab]
Jessica Wahlers, Jèssica Margalef, Eric Hansen, Armita Bayesteh, Paul Helquist, Montserrat Diéguez, Oscar Pàmies, Olaf Wiest, Per-Ola Norrby journal article
Nature Communications , Volume 12, Issue 1
Online publication date: Nov 18, 2021

Version History

May 06, 2021 Version 1

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First submitted version

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.14534388.v1
D O I: 10.26434/chemrxiv.14534388.v1 [opens in a new tab]

Funding

CHE-1855900
PID2019-104904GB-I00
2017SGR1472

Author’s competing interest statement

No conflict

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