Fig. 3. TD-DFT determined energy level diagrams and frontier molecular orbitals for ArPM-Sp-ArPM [M = Zn(ii) or Pt(ii), Sp = E-TDQ-E, or E-BTD-E], with arrows depicting the one-electron configurations that contribute most significantly to the low-energy (Qx) transitions. Calculations were performed at the M11/6-311g(d) theory level.
