Fig. 9: The localized Kohn-Sham orbitals and distortion/interaction analysis.
From: Mn(I)-catalyzed sigmatropic rearrangement of β, γ-unsaturated alcohols
a C-Mn p-d orbital and C=O π* antibonding orbital interaction, C=O π orbital and Mn dz2 orbital interaction. b Deformation/interaction analysis of the transition state for the β-aryl elimination pathway. c C-M p-d orbital and C=C π* orbital interaction, C=C π orbital and Mn dz2 orbital interaction. d Deformation/interaction analysis of the transition state for the migratory insertion pathway. Energies are in kcal/mol, isovalue of Kohn-Sham orbitalis is 0.05.
