Open Access
Table C.5
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the ωB97XD/def2TZVP level of theory.
| Pentacene | PQ | PT | ANQ | PHQ | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| λ [nm] | fosc | λ [nm] | fosc | λ [nm] | fosc | λ [nm] | fosc | λ [nm] | fosc | |
| S0 → S1 | 507.66 | 0.0232 | 463.58 | 0.4098 | 471.07 | 0.0000 | 460.94 | 0.0000 | 562.18 | 0.0320 |
| S0 → S2 | 471.50 | 0.5721 | 424.92 | 0.0407 | 444.04 | 0.0000 | 397.25 | 0.0578 | 418.07 | 0.0000 |
| S0 → S3 | 395.93 | 0.6461 | 414.97 | 0.0000 | 405.85 | 0.0874 | 360.67 | 0.1815 | 394.85 | 0.0943 |
| S0 → S4 | 296.90 | 0.0000 | 401.55 | 0.3405 | 386.25 | 0.0000 | 341.76 | 0.1357 | 327.62 | 0.0791 |
| S0 → S5 | 271.66 | 0.1472 | 308.48 | 0.0172 | 373.79 | 0.1920 | 262.95 | 0.1528 | 282.33 | 0.2101 |
| S0 → S6 | 265.19 | 0.0032 | 296.92 | 0.2905 | 366.85 | 0.1354 | 256.54 | 0.0000 | 247.03 | 0.0001 |
| S0 → S7 | 252.85 | 0.1970 | 289.21 | 0.0000 | 358.79 | 0.0032 | 227.95 | 0.3963 | 240.36 | 0.0000 |
| S0 → S8 | 245.35 | 0.0002 | 267.79 | 0.1419 | 346.29 | 0.0000 | 227.79 | 0.0002 | 240.01 | 0.0979 |
| S0 → S9 | 244.20 | 0.1228 | 265.88 | 0.2280 | 343.96 | 0.1595 | 222.91 | 0.0001 | 232.92 | 0.3702 |
| S0 → S10 | 242.39 | 0.1315 | 261.55 | 0.5740 | 290.47 | 0.0000 | 217.74 | 0.1459 | 215.54 | 0.0580 |
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