Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations

Jessica Wahlers; Jèssica Margalef; Eric Hansen; Armita Bayesteh; Paul Helquist; Montserrat Diéguez; Oscar Pàmies; Olaf Wiest; Per-Ola Norrby

doi:10.1038/s41467-021-27065-2

Nature Communications (Nov 2021)

Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations

Jessica Wahlers,
Jèssica Margalef,
Eric Hansen,
Armita Bayesteh,
Paul Helquist,
Montserrat Diéguez,
Oscar Pàmies,
Olaf Wiest,
Per-Ola Norrby

Affiliations

Jessica Wahlers: Department of Chemistry and Biochemistry, University of Notre Dame
Jèssica Margalef: Departament de Química Física i Inorgànica, Universitat Rovira I Virgili
Eric Hansen: Department of Chemistry and Biochemistry, University of Notre Dame
Armita Bayesteh: Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca
Paul Helquist: Department of Chemistry and Biochemistry, University of Notre Dame
Montserrat Diéguez: Departament de Química Física i Inorgànica, Universitat Rovira I Virgili
Oscar Pàmies: Departament de Química Física i Inorgànica, Universitat Rovira I Virgili
Olaf Wiest: Department of Chemistry and Biochemistry, University of Notre Dame
Per-Ola Norrby: Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg

DOI: https://doi.org/10.1038/s41467-021-27065-2
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 6

Abstract

Read online

A predictive model has been created for a stereoselective palladium-catalysed allylic amination reaction. Derived only from quantum chemical data, the method is accurate enough to reveal multiple erroneous assignments in literature experiments.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

About the journal