Organometallic Chemistry

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


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


Thumbnail image of Pdallyl_2021_04_30.pdf
download asset Pdallyl_2021_04_30.pdf 0.64 MB [opens in a new tab]

Supplementary material

Thumbnail image of Pdallyl_2021_04_30.docx
download asset Pdallyl_2021_04_30.docx 1 MB [opens in a new tab]
Pdallyl 2021 04 30
Thumbnail image of Pdallyl_SI_2021_04_26.docx
download asset Pdallyl_SI_2021_04_26.docx 2 MB [opens in a new tab]
Pdallyl SI 2021 04 26
Thumbnail image of Pdallyl_SI_2021_04_26.pdf
download asset Pdallyl_SI_2021_04_26.pdf 1 MB [opens in a new tab]
Pdallyl SI 2021 04 26