Organometallic Chemistry

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

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.

Version notes

First submitted version

Content

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Supplementary material

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