Figure 3.

Theoretical and single-crystal analyses of CzPAB. (a) NTO analyses on S₀ → S₁ and S₀ → T₁ excitations and orbital overlap extents (I_S and I_T) at single molecular (SM) and dimer states. (b) CT amount (q) of SM and dimers extracted from the single crystal at the S₀ state. (c) SSPL and phosphorescent (delay 5 ms) spectra in toluene (top) and powder (bottom) at 77 K. (d) TD-DFT-calculated excited state energy levels and the SOC constants between S₁ and T_n. (e) Molecular arrangement in single crystal with various intermolecular interactions (left) and representative molecular packing (top right) for H-aggregation (bottom right).