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. 2021 Apr 5;6(15):10119–10128. doi: 10.1021/acsomega.1c00193

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>