Table 5 Distance of dimer, λreorg and charge transfer coupling with GMH and FCD approximations corresponding to excited charge transfer process, and charge transfer rate (ket).
From: Understanding H-aggregates crystallization induced emissive behavior: insights from theory
Distance (Å) | λreorg (eV) | GMH (eV) | ΔE (eV) | ket (s–1) | FCD (eV) | ΔE (eV) | ket (s–1) | |
|---|---|---|---|---|---|---|---|---|
Electron transfer (ωB97X/6–31G (d,p)) | ||||||||
Path 1 | 3.72 | 1.05 | 0.157 | 0.315 | 1.42 × 105 | 0.157 | 0.315 | 1.42 × 105 |
Path 2 | 3.96 | 1.05 | 0.072 | 0.144 | 1.68 × 105 | 0.072 | 0.144 | 1.68 × 105 |
