Fig. 8: Computed potential energy surfaces for the major reaction pathways of the Mn(I)-catalyzed carbon-skeleton rearrangement via C–C bond activation at the SMD(DCE)/M06L/Def2tzvp//M06L/def2svp level of theory.
From: Mn(I)-catalyzed sigmatropic rearrangement of β, γ-unsaturated alcohols
Purple line the DFT-computed energy surfaces of Path a. Blue line the DFT-computed energy surfaces of Path b.
