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. 2021 Nov 22;12(48):15935–15946. doi: 10.1039/d1sc05007a

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
a

Nearly dark state after optimization.