Table 1. Selected Experimental UV-vis Absorptions for 3–11 (in MeTHF) and Computed TD-DFT (in THF) Vertical Excitation Energies and Their Major Contributions.

λ exp (nm)	ε (M–1 cm–1)	excitation energy (nm)	oscilator strength f	transition
Complex 3
241	13310	232	0.1039	HOMO–6 → LUMO (47%)
427	3360	400	0.0582	HOMO–1 → LUMO (91%)
477	1730	444 (S1)	0.0272	HOMO → LUMO (91%)
512	290	498 (T1)	0	HOMO → LUMO (95%)
Complex 4
243	18290	235	0.1747	HOMO–6 → LUMO (56%)
426	4590	399	0.0599	HOMO–1 → LUMO (91%)
484	2350	446 (S1)	0.0327	HOMO → LUMO (91%)
506	1230	507 (T1)	0	HOMO → LUMO (95%)
Complex 5
243	18360	255	0.1933	HOMO–7 → LUMO (21%)
				HOMO–5 → LUMO (54%)
453	2430	405	0.0457	HOMO–1 → LUMO (88%)
494	1360	444 (S1)	0.0344	HOMO → LUMO (88%)
513	740	504 (T1)	0	HOMO → LUMO (95%)
Complex 6
282	28300	282	0.2481	HOMO–2 → LUMO+3 (51%)
408	5420	394	0.0653	HOMO–2 → LUMO (96%)
470	7470	440 (S1)	0.0966	HOMO → LUMO (96%)
506	3380	511 (T1)	0	HOMO → LUMO (96%)
Complex 7
274	33490	270	0.1805	HOMO–2 → LUMO+4 (65%)
416	2620	396	0.0531	HOMO–2 → LUMO (96%)
478	3810	447 (S1)	0.0949	HOMO → LUMO (97%)
524	320	525 (T1)	0	HOMO → LUMO (96%)
Complex 8
282	35260	278	0.0482	HOMO → LUMO+6 (59%)
402	9500	383	0.1737	HOMO–2 → LUMO (50%)
				HOMO → LUMO+1 (45%)
496	2380	481 (S1)	0.0347	HOMO → LUMO (95%)
532	2310	551 (T1)	0	HOMO → LUMO (96%)
Complex 9
276	20330	274	0.2307	HOMO–4 → LUMO (78%)
403	3560	381 (S1)	0.0657	HOMO → LUMO (94%)
463	500	445 (T1)	0	HOMO → LUMO (82%)
Complex 10
224	23460	247	0.0776	HOMO–4 → LUMO+3 (89%)
404	5330	390	0.0496	HOMO–1 → LUMO (95%)
450	6250	426 (S1)	0.0798	HOMO → LUMO (95%)
504	770	492 (T1)	0	HOMO → LUMO (94%)
Complex 11
273	24510	266	0.3100	HOMO–8 → LUMO (40%)
				HOMO → LUMO+3 (38%)
370	1900	338	0.0484	HOMO–4 → LUMO (97%)
431	3410	390 (S1)	0.1364	HOMO → LUMO (98%)
461	900	461 (T1)	0	HOMO → LUMO (88%)