Figure 3.

Computed free energy profiles (kcal mol⁻¹, BP86(benzene, D3BJ)) for hydride attack in 8_cct and 8_ccc, with selected distances in Å. Energies are relative to 1 plus free DPEphos and NBO charges at Ru and H¹ are indicated in italics for dihydride precursors. For clarity, IMe₄ ligands are truncated at the C2 position (i.e. C⁷ and C⁸ in the Figure) and phenyl substituents at the ipso carbons. DPEphos hydrogens are also omitted. 8_ccc’ is a conformer of 8_ccc that lies directly on the pathway for C−O cleavage (see text for details).