Predicting Reactivity for Substrate Combinations for Cu-Catalyzed Ullmann C–N Coupling with N1, N2-diarylbenzene-1,2-diamine Ligands
Enter an amine and aryl bromide SMILES to locate the substrate combination in the manuscript-derived threshold and PCA chemical spaces.
Two-descriptor threshold plot
Amine lone-pair energy vs aryl-bromide buried volume.
PCA-derived chemical space
The user point is projected with the same fitted scaling and PCA transformation used for the reference dataset.