Research / 2020 / Article / Fig 3

Research Article

Near-Infrared-Excitable Organic Ultralong Phosphorescence through Multiphoton Absorption

Figure 3

Theoretical and single-crystal analyses of CzPAB. (a) NTO analyses on and excitations and orbital overlap extents ( and ) at single molecular (SM) and dimer states. (b) CT amount () 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. (e) Molecular arrangement in single crystal with various intermolecular interactions (left) and representative molecular packing (top right) for H-aggregation (bottom right).