Table 2. Calculated Electronic Parameters of the Model Compound: Transition Wavelengths, λ, Oscillator Strengths, f, Transition Dipoles, μ, Transition Types, and Orbital Configurations of FM In Vacuo for the Main Transitions (HOMOs and LUMOs Represent the Highest Occupied and the Lowest Unoccupied Molecular Orbitals, Respectively).
| tautomer form | transition | λ, nm | f | |μ|, D | transition type | main configuration |
|---|---|---|---|---|---|---|
| N | S0 → S1absorption | 381 | 0.5137 | 6.4472 | π → π* | 0.98 |HOMO → LUMO> |
| S0 → S2 | 310 | 0.0594 | 0.6056 | π → π* | 0.93 |HOMO-1 → LUMO | |
| S0 → S3 | 305 | 0.0000 | 0.0001 | n → π* | 0.98 |HOMO-4 → LUMO> | |
| S1 → S0fluorescence | 430 | 0.4432 | 6.2735 | π → π* | 0.99 |HOMO → LUMO> | |
| T | S0 → S1 | 499 | 0.5002 | 8.2124 | π → π* | 0.99 |HOMO → LUMO> |
| S0 → S2 | 369 | 0.0000 | 0.0004 | n → π* | 0.97 |HOMO-2 → LUMO> | |
| S0 → S3 | 356 | 0.1361 | 1.5968 | π → π* | 0.94 |HOMO-1 → LUMO> | |
| S1 → S0fluorescence | 548 | 0.4123 | 7.4321 | π → π* | 0.99 |HOMO → LUMO> |