Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Q2MM

18 January 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The parameterization of a transition state force field for the title reaction is described. Validation for 82 literature examples leads to a MUE of 1.8 kJ/mol and an R2 of 0.877 between computed and experimental stereoselectivities. The use if the TSFF is demonstrated for a virtual library of 27 ligands and 59 enones.


transition state force fields
stereoselectivity prediction
conjugate addition mechanism

Supplementary materials

1,4-addition paper SI submit


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