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. Author manuscript; available in PMC: 2019 Mar 2.
Published in final edited form as: Org Lett. 2018 Feb 20;20(5):1333–1337. doi: 10.1021/acs.orglett.8b00067

Scheme 3. Energetic Profiles for Protonation and Hydride Transfera.

Scheme 3

a Blue and red pathways correspond to reactions on different faces of the substrate. Free energies were computed using PBE-D2/6-311+G(d,p),Ir: LANL2DZ (f),I:2DZ,IEFPCM-THF//PBE/6-31G(d),Ir:LANL2DZ;17 values are in kcal/mol.