Open Access
Table C. 11
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the MN15/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 | 565.50 | 0.0154 | 506.69 | 0.3007 | 535.63 | 0.0000 | 510.43 | 0.0000 | 612.80 | 0.0274 |
| S0 → S2 | 512.89 | 0.3801 | 471.26 | 0.0380 | 507.30 | 0.0000 | 415.89 | 0.0443 | 458.58 | 0.0000 |
| S0 → S3 | 414.83 | 0.7940 | 452.58 | 0.0000 | 490.73 | 0.0003 | 379.30 | 0.1389 | 429.18 | 0.0812 |
| S0 → S4 | 314.53 | 0.0026 | 425.77 | 0.3840 | 477.63 | 0.0447 | 358.59 | 0.1568 | 341.07 | 0.0615 |
| S0 → S5 | 287.05 | 0.0787 | 326.07 | 0.0317 | 438.96 | 0.0000 | 274.85 | 0.1341 | 299.46 | 0.1647 |
| S0 → S6 | 283.86 | 0.0039 | 318.58 | 0.2469 | 412.02 | 0.0201 | 274.25 | 0.0000 | 265.70 | 0.0001 |
| S0 → S7 | 266.30 | 0.0758 | 314.35 | 0.0000 | 390.48 | 0.2610 | 242.57 | 0.0002 | 257.85 | 0.0000 |
| S0 → S8 | 263.61 | 0.0943 | 291.28 | 0.0583 | 387.23 | 0.0000 | 237.86 | 0.3560 | 252.23 | 0.0915 |
| S0 → S9 | 262.17 | 0.1861 | 284.52 | 0.0156 | 363.21 | 0.1834 | 237.16 | 0.0000 | 242.30 | 0.4049 |
| S0 → S10 | 259.67 | 0.0002 | 276.86 | 0.7841 | 329.06 | 0.0000 | 229.99 | 0.1102 | 228.08 | 0.0004 |
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