Table 2. Excitation Energies, Wave Lengthsand Oscillator Strengths of CPFH, CCPH, and BCPH^a.

comp	DFT λ (nm)	expt λ (nm)	E (cm–1)	f	MO contributions
CPFH	263	279	37,956	0.765	H→L (91%)
	244		40,974	0.0657	H-2→L (57%), H-1→L (11%), H→L + 3 (19%), H4→L + 3 (3%), H-2→L + 1 (3%), H-2→L + 4 (2%), H→L (3%)
	237		42,228	0.1116	H-2→L + 1 (10%), H-1→L + 1 (70%), H-6→L + 2 (8%), H-2→L (2%), H-1→L (3%), H→L + 1 (2%)
	232		43,020	0.0012	H-2→L + 1 (10%), H-1→L + 1 (70%), H-6→L + 2 (8%), H-2→L (2%), H-1→L (3%), H→L + 1 (2%)
	224		44,565	0.0003	H-7→L (21%), H-5→L (47%), H-3→L (10%), H-3→L + 4 (10%), H-5→L + 9 (3%), H-3→L + 9 (3%)
	216	218	46,378	0.0034	H-7→L + 1 (58%), H-5→L + 1 (30%) H-7→L (3%), H 3→L + 1 (3%)
CCPH	265	278	37,706	0.7435	H→L (93%)
	250		39,927	0.0425	H-1 →L (61%), H →L + 3 (22%), H-4 →L + 3 (4%), H-2 →L (6%), H-1 →L + 4 (2%)
	236		42,233	0.1153	H-2 →L + 1 (73%), H-6 →L + 2 (8%), H-2 →L (3%), H-1 →L + 1 (8%), H →L + 1 (2%)
	235		42,611	0.0013	H-5 →L (26%), H-3 →L (46%), H-3 →L + 4 (17%), H-7 →L (3%), H-5- →L + 9 (2%)
	227		44,072	0.0002	H-7 →L (12%), H-5 →L (45%), H-3 →L (16%), H-3 →L + 4 (14%), H-9 →L (2%), H-5 →L + 9 (2%), H-3 →L + 9 (3%)
	216	220	46,380	0.0034	H-7 →L + 1 (69%), H-5 →L + 1 (20%), H-7 →L (2%), H-3 →L + 1 (3%)
BCPH	267	279	37,593	0.7107	H→L (93%)
	252		39,699	0.0585	H-1→L (67%), H→L + 3 (20%), H-5→L + 3 (3%), H-1→L + 5 (2%)
	237		42,227	0.1156	H-2→L + 1 (80%), H-6→L + 2 (8%), H-2→L (3%), H→L + 1 (2%)
	235		42,493	0.0015	H-8→L (14%), H-4→L (19%), H-3→L (45%), H-3→L + 5 (14%), H-3→L + 9 (4%)
	227		43,960	0.0001	H-8→L (18%), H-4→L (37%), H-3→L (17%), H-3→L + 5 (17%), H-3→L + 9 (4%)
	217	220	46,006	0.0001	H-1→L + 4 (47%), H→L + 4 (46%), H-9→L + 4 (3%)

^aH = HOMO, L = LUMO, expt = experimental, f = oscillator strength, E = energy, and MO = molecular orbital.