Fig. 4: Deactivation model for the PBI derivatives in solution according to single point TD-DFT calculations.
From: Anomalous deep-red luminescence of perylene black analogues with strong π-π interactions
a Frontier MO energy levels and topologies for torsional angle θ between the alkoxy and benzyl groups of 0° and 90°. b Potential energy surface (PES) of GS, CT, and LE states along θ. The energy levels indicated in the diagram is in eV.
