A screening method
for the rapid identification of catalytic conditions
for Pd-catalyzed C–N cross-coupling reactions is reported.
The strategy evaluates mixtures of precatalysts, ligands, and bases
to identify productive conditions that are subsequently optimized
through two deconvolution steps, which uncover the active catalyst
and identify the optimal solvent and base for the catalytic system.
The efficacy of this approach was demonstrated through application
to a previously reported reaction, whereby both the literature conditions
and additional solutions were retrieved. The same approach to Ni-catalyzed
C–N cross-coupling was investigated in parallel but was found
to be less successful due to limited activity of the evaluated reagent
combinations. Finally, the utility of this method was showcased by
identifying effective conditions for the Pd-catalyzed cross-coupling
of complex molecules, which not only revealed nonobvious solutions
for the processes under evaluation but also resulted in the discovery
of new chemical reactions.
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