Table 1 Absorption and emissions of the title compound according to TDDFT calculations, together with the experimental data.
From: Understanding H-aggregates crystallization induced emissive behavior: insights from theory
Environment | Oscillator strength | Main configuration | Assignment | λcal (nm) | λexp (nm) |
|---|---|---|---|---|---|
The predicted absorption data of the title molecule | |||||
In gas phase | 0.1700 | HOMO → LUMO | 0.4111 | 230.1 | |
HOMO–1 → LUMO + 1 | 0.4117 | ||||
HOMO–2 → LUMO + 1 | – 0.3086 | ||||
In DCM | 0.1634 | HOMO–1 → LUMO | 0.4192 | 230.1 | 230 |
HOMO → LUMO + 1 | 0.4188 | ||||
HOMO–2 → LUMO + 1 | 0.3234 | ||||
In cluster | 0.1493 | HOMO–1 → LUMO | 0.3560 | 232.1 | |
HOMO–2 → LUMO | – 0.3405 | ||||
HOMO → LUMO + 1 | 0.3351 | ||||
The predicted emission data of the title molecule | |||||
In gas phase | 0.0371 | HOMO → LUMO | –0.7014 | 421.1 | |
In DCM | 0.0851 | HOMO → LUMO | –0.7032 | 405.6 | 390 (10–4 M), 400 (10–2 M) |
In cluster | 0.0386 | HOMO → LUMO | 0.7004 | 388.6 | 400 (crystal), 425 (powder) |
