Table 3.
Calculated electronic absorption such as (electronic state (ES), electronic transition (ET), excitation energy (EE), oscillator strength (f) and coefficient of TPPS GS, experimental absorption (Exp. λabs. (nm)), and fluorescence ((Exp. λf (nm)) wavelength using TD/M06/6-311G + + (2d, 2p)
| TD-Computational | ||||||
|---|---|---|---|---|---|---|
| ES | ET | Eg (eV) | f | Coefficient % | Th. λmax. (nm) | Exp. λmax. (nm) |
| 1 | 260—> 263 | 2.097 | 0.020 | 36 | 591 | 324 |
| 261—> 262 | 60 | |||||
| 2 | 260—> 26 | 2.215 | 0.025 | 40 | 559 | |
| 261—> 263 | 56 | |||||
| 3 | 258—> 262 | 3.014 | 1.571 | 45 | 411 | |
| 260—> 263 | 56 | |||||
| 261—> 262 | 33 | |||||
| 4 | 260—> 262 | 3.057 | 1.898 | 56 | 405 | |
| 261—> 263 | 40 | |||||
| 5 | 259—> 262 | 3.416 | 0.000 | 92 | 362 | |
| 6 | 258—> 262 | 3.588 | 0.487 | 87 | 363 | |