DFT calculated properties of chromophores 1a–9a and 1b–9b^a.

Comp.	E HOMO−3 [eV]	E HOMO−2 [eV]	E HOMO−1 [eV]	E HOMO [eV]	E LUMO [eV]	E LUMO+1 [eV]	E LUMO+2 [eV]	E LUMO+3 [eV]	μ [D]	λ HE/LE [nm (eV)]	β (−2ω, ω, ω)b [× 10−30 esu]
1a	−6.71	−6.52	−5.77	−5.73	−1.49	−0.77	−0.56	−0.45	4.6	324 (3.83)/—	7
2a	−6.54	−6.25	−5.74	−5.64	−1.93	−0.72	−0.59	−0.51	5.3	362 (3.43)/592 (2.09)	31
3a	−6.66	−6.47	−5.83	−5.77	−1.91	−0.84	−0.69	−0.63	5.2	342 (3.63)/—	28
4a	−6.50	−6.26	−5.69	−5.62	−1.79	−0.85	−0.66	−0.62	4.8	352 (3.52)/—	33
5a	−6.49	−6.02	−5.69	−5.58	−2.23	−0.84	−0.75	−0.68	5.7	382 (3.25)/580 (2.14)	124
6a	−6.52	−6.17	−5.72	−5.63	−2.19	−0.95	−0.87	−0.76	5.9	382 (3.25)/589 (2.10)	101
7a	−6.54	−6.06	−5.75	−5.60	−2.06	−0.85	−0.65	−0.60	5.6	385 (3.22)/591 (2.10)	45
8a	−6.53	−5.91	−5.75	−5.50	−2.31	−0.95	−0.72	−0.60	6.5	420 (2.95)/598 (2.07)	137
9a	−6.56	−6.02	−5.77	−5.60	−2.27	−1.06	−0.85	−0.62	6.4	393 (3.15)/593 (2.09)	118
1b	−7.14	−6.81	−6.07	−6.06	−2.71	−1.71	−0.94	−0.82	12.5	374 (3.32)/618 (2.00)	24
2b	−6.81	−6.59	−5.97	−5.89	−2.98	−1.66	−0.90	−0.78	17.6	387 (3.20)/642 (1.93)	107
3b	−6.97	−6.74	−6.04	−6.02	−3.10	−1.73	−0.94	−0.89	18.4	375 (3.31)/624 (1.99)	176
4b	−6.64	−6.47	−5.81	−5.75	−2.95	−1.79	−1.10	−0.90	24.1	396 (3.13)/612 (2.03)	116
5b	−6.59	−6.27	−5.80	−5.71	−3.14	−1.68	−1.39	−0.86	28.8	445 (2.79)/629 (1.97)	255
6b	−6.61	−6.39	−5.81	−5.74	−3.28	−1.84	−1.47	−1.04	29.7	445 (2.79)/640 (1.94)	4166
7b	−6.71	−6.37	−5.91	−5.80	−3.04	−1.71	−1.20	−0.75	20.5	425 (2.92)/633 (1.96)	2218
8b	−6.66	−6.14	−5.88	−5.71	−3.14	−1.63	−1.53	−0.72	25.0	467 (2.66)/642 (1.93)	503
9b	−6.68	−6.25	−5.89	−5.76	−3.22	−1.77	−1.62	−0.73	26.8	463 (2.68)/639 (1.94)	203

^aAll data were calculated at the DFT B3LYP/6-311+G(2df,p) level with acetonitrile as solvent.

^bIn vacuum at 1064 nm.