Computed vertical absorption wavelengths (in nm) for the lowest singlet states of all compounds with the corresponding oscillator strengths and 2PA cross-sections (in GM). For the lowest state, we also report the vertical emission wavelength and the computed 0–0 wavelength. See the experimental section for details.
Compound | Vert. λabs | f | σ 2PA | Vert. λem | λ 0–0 |
---|---|---|---|---|---|
1a | 422 | 0.86 | 0 | 493 | 463 |
352 | 0.00 | 94 | |||
351 | 0.42 | 0 | |||
322 | 0.26 | 0 | |||
1b | 424 | 0.88 | 0 | 496 | 465 |
351 | 0.38 | 0 | |||
348 | 0.00 | 119 | |||
314 | 0.23 | 0 | |||
1c | 439 | 1.03 | 0 | 514 | 472 |
367 | 0.00 | 122 | |||
362 | 0.43 | 0 | |||
336 | 0.34 | 0 | |||
1d | 430 | 0.86 | 0 | 502 | 460 |
362 | 0.42 | 0 | |||
358 | 0.00 | 118 | |||
330 | 0.30 | 0 | |||
1e | 427 | 0.71 | 0 | 500 | 472 |
372 | 0.00 | 74 | |||
351 | 0.41 | 0 | |||
335 | 0.41 | 0 | |||
1f | 479 | 1.14 | 0 | 560 | n.d. |
384 | 0.00 | 418 | |||
379 | 0.39 | 0 | |||
317 | 0.29 | 3 | |||
1g | 494 | 1.17 | 0 | 572 | 534 |
395 | 0.00 | 428 | |||
394 | 0.43 | 0 | |||
326 | 0.32 | 4 | |||
1h | 424 | 1.04 | 0 | 541a | 484 |
418 | 0.00 | 6 | |||
417 | 0.77 | 0 | |||
1i | 489 | 2.33 | 0 | 572 | 524 |
386 | 0.52 | 0 | |||
373 | 0.01 | 1790 | |||
343 | 0.353 | 1 | |||
1j | 469 | 1.43 | 0 | 552 | 505 |
410 | 0.00 | 82 | |||
378 | 0.57 | 0 | |||
346 | 0.50 | 0 | |||
334 | 0.00 | 1760 | |||
1k | 518 | 2.11 | 0 | 599 | 558 |
405 | 0.57 | 0 | |||
400 | 0.00 | 1600 | |||
340 | 0.92 | 5 | |||
1l | 516 | 2.26 | 0 | 597 | 560 |
406 | 0.01 | 381 | |||
395 | 0.61 | 1 | |||
358 | 0.00 | 10 900 |
Nearly dark state after optimization.