Fig. 9: Energy profiles and geometries of key species for the tentative reaction pathways. | Nature Communications

Fig. 9: Energy profiles and geometries of key species for the tentative reaction pathways.

From: Palladium-catalyzed allene synthesis enabled by β-hydrogen elimination from sp2-carbon

Fig. 9: Energy profiles and geometries of key species for the tentative reaction pathways.

a Energy profiles and geometries of key species for the formation of allylpalladium species. b Energy profiles and geometries of key species for β-hydrogen elimination mechanism. All results are calculated at the SMD (tetrahydrofuran) M06/def2-TZVP//B3LYP/6-31G(d)(LANL2DZ) level of theory. Relative free energies are in kcal/mol and bond lengths are in Å.

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