Fig. 4. Truncated MO diagram of (dadi)TiPMe₂Ph (1-PMe₂Ph), showing the unfilled orbitals of the d⁰ species, and three filled dadi-based orbitals (energies in eV). Assignments are tentative due to the low symmetry: M06/6-311+G(d) single point calculations for orbitals at the ONIOM(M06/6-311+G(d)) optimized minimum derived from the X-ray structure as an initial guess.