Table 2. Lowest Absorption and Emission Bands, as Well as the Stokes Shifts Calculated for the NTAMP Molecule at Gas Phase and Aqueous Conditions.
| absorption (π → π*) |
emission (π ← π*) |
Stokes Shift | ||||||
|---|---|---|---|---|---|---|---|---|
| method | λabs (nm) | Osc. | contribution | λem (nm) | Osc. | contribution | Δλ = λem – λabs (nm) | |
| M06-2X | gas | (S0 → S2)428.9 | 0.319 | H → L (93%) | (S0 ← S1)555.2 | 0.247 | H ← L (96%) | 126.3 |
| water | (S0 → S2) 462.0 | 0.621 | H → L (90%) | (S0 ← S1) 651.3 | 0.699 | H ← L (96%) | 189.3 | |
| CAM-B3LYP | gas | (S0 → S2) 443.1 | 0.302 | H → L (91%) | (S0 ← S1) 576.4 | 0.239 | H ← L (95%) | 124.3 |
| water | (S0 → S2) 479.1 | 0.594 | H → L (87%) | (S0 ← S1) 677.4 | 0.680 | H ← L (95%) | 234.3 | |
| ωB97XD | gas | (S0 → S2) 434.3 | 0.321 | H → L (88%) | (S0 ← S1) 560.1 | 0.256 | H ← L (93%) | 125.8 |
| water | (S0 → S2) 469.6 | 0.620 | H → L (84%) | (S0 ← S1) 662.5 | 0.706 | H ← L (93%) | 192.9 | |