Volcano plots for homogeneous Suzuki catalysts

Linear scaling of Suzuki intermediates yields volcano plots that place Ni/Pd/Pt near the top and coinage metals on the wrong slope.

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What heterogeneous tools were imported for Suzuki catalysis?

Linear scaling relationships and volcano plots.

Did they reproduce known homogeneous trends?

Yes—this proof-of-principle recovers known catalytic trends and artefacts.

What is Sabatier’s ideal catalyst?

One that binds the substrate neither too weakly nor too strongly.

How does Pd(CO)2 miss the ideal oxidative addition?

Only −5.9 kcal mol−1 versus −11.3 for the hypothetical ideal catalyst.

What is the fixed cycle ΔG for this Suzuki coupling?

−67.9 kcal mol−1, so an over- or under-exergonic OA must be paid later.

Which Pd complex sits near the ideal line?

Pd(PMe3)2.

How well do intermediates 3 and 2 scale?

R2 = 0.98, with 3 about 3 kcal mol−1 above 2.

Which metals outperform coinage metals on the volcano?

Group 10: Ni, Pd, Pt versus Cu, Ag, Au.

What DFT refinement was used for energies?

PBE0 with density-dependent dispersion (dDsC) and TZ2P in ADF.

How is the volcano height defined?

By the potential-determining step ΔG(pds).

What is the intended future use of such plots?

A priori screening of thermodynamically attractive homogeneous catalysts before synthesis.