Fig. 6: Free energy profile of the selective hydrogenation of the alkyne. | Nature Communications

Fig. 6: Free energy profile of the selective hydrogenation of the alkyne.

From: The H-Pd···N-H metal-ligand dual-atom sites synergistically catalyzed alkyne semi-hydrogenation with complete Z-selectivity

Fig. 6: Free energy profile of the selective hydrogenation of the alkyne.The alternative text for this image may have been generated using AI.

All energies were calculated at the ωB97XD/6-311 + G(d,p)-SDD/SMD(Water)//B3LYP-D3(BJ)/6-31 G(d)-LANL2DZ level of theory. The catalyst employed in DFT calculations is a single-atom Pd(II)-N4 site. See SI for computational details and disfavored pathways.

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