Table 2 The electronic transition of the first excited state occurs when caffeine and nicotine are assigned to different phases.
Different phases | States S0→S1 | Assignment | Coefficient | Energy (eV) | Wavelength (nm) | Oscillator strength | Calculated value (nm) |
|---|---|---|---|---|---|---|---|
Caffeine in CCL4 | 51 → 52 | HOMO → LUMO | 0.69316 (80.17%) | 4.5518 | 272.39 | 0.2100 | 271.62 |
Caffeine in DMSO | 51 → 52 | HOMO → LUMO | 0.69246 (95.90%) | 4.5768 | 270.90 | 0.2121 | 271.62 |
Nicotine in CCL4 | 42 → 45 | HOMO-2 → LUMO | − 0.12613 (3.18%) | 4.3651 | 284.04 | 0.0040 | 258.99 |
44 → 45 | HOMO → LUMO | 0.69451 (96.46%) | |||||
Nicotine in DMSO | 44 → 45 | HOMO → LUMO | 0.70090 (98.25%) | 4.2947 | 288.69 | 0.0037 | 250.99 |
