Figure 7.

The gas-phase potential energy curve plots of the neutral (d⁰), cation (d¹) and dication (d²) of Cp₂Mo(bdt) are shown with relative total energies (eV, left-hand side) and relative potential energies with change in fold angle (kcal/mol, right-hand side). The oxidation along Path A (blue arrows and line) from the d² to d⁰ electron configurations involves a large energy barrier to oxidation and larger reorganization energies with change in fold angle. Paths B and C (green arrows and lines) show the two-step two-electron oxidation of the d² to d¹ to d⁰ electron configurations. Utilization of the shallow d¹ potential curve poises oxidation to occur with minimal reorganization energies with change in fold angle.