Figure 1
From: Understanding H-aggregates crystallization induced emissive behavior: insights from theory
Bond parameters of the studied molecule in their minima by B3LYP/6–31G (d, p). ONIOM model (a): the centered molecule is treated by B3LYP/6–3131G**: UFF as a high layer and the surrounding molecules are fixed as a low layer, (b): geometry comparison between S0 (grey) and S1 (red), (c): bond length of optimized S1 and S0 states, (d): the dihedral angel of S1 states for the studied molecule.
