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

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.

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Autores principales:	Jessica Wahlers, Jèssica Margalef, Eric Hansen, Armita Bayesteh, Paul Helquist, Montserrat Diéguez, Oscar Pàmies, Olaf Wiest, Per-Ola Norrby
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/97fa251fb3494bd181e637c504b94532
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spelling	oai:doaj.org-article:97fa251fb3494bd181e637c504b945322021-11-21T12:38:54ZProofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations10.1038/s41467-021-27065-22041-1723https://doaj.org/article/97fa251fb3494bd181e637c504b945322021-11-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-27065-2https://doaj.org/toc/2041-1723A 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.Jessica WahlersJèssica MargalefEric HansenArmita BayestehPaul HelquistMontserrat DiéguezOscar PàmiesOlaf WiestPer-Ola NorrbyNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-6 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Jessica Wahlers Jèssica Margalef Eric Hansen Armita Bayesteh Paul Helquist Montserrat Diéguez Oscar Pàmies Olaf Wiest Per-Ola Norrby Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations
description	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.
format	article
author	Jessica Wahlers Jèssica Margalef Eric Hansen Armita Bayesteh Paul Helquist Montserrat Diéguez Oscar Pàmies Olaf Wiest Per-Ola Norrby
author_facet	Jessica Wahlers Jèssica Margalef Eric Hansen Armita Bayesteh Paul Helquist Montserrat Diéguez Oscar Pàmies Olaf Wiest Per-Ola Norrby
author_sort	Jessica Wahlers
title	Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations
title_short	Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations
title_full	Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations
title_fullStr	Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations
title_full_unstemmed	Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations
title_sort	proofreading experimentally assigned stereochemistry through q2mm predictions in pd-catalyzed allylic aminations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/97fa251fb3494bd181e637c504b94532
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Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations

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