Table 6.

Calculated low-energy absorption properties of 4–6.

Tra	Composition	Energy, eV (nm)	Oscillator Strength
4
1	HOMO→LUMO (91%)	2.60 (477)	0.0007
2	HOMO–1→LUMO (25%), HOMO→LUMO+1 (66%)	2.80 (442)	0.0001
3	HOMO–1→LUMO (62%) HOMO→LUMO +1 (28%)	3.10 (400)	0.0027
4	HOMO–2→LUMO+1 (17%), HOMO–1→LUMO+1 (76%)	3.25 (381)	0.0019
5
1	HOMO→LUMO (91%)	2.55 (485)	0.0006
2	HOMO–2→LUMO (17%), HOMO–1→LUMO (−12%), HOMO→LUMO+1 (64%)	2.77 (447)	0.0001
3	HOMO–2→LUMO (−29%), HOMO–1→LUMO (36%), HOMO→LUMO+1 (30%)	3.06 (405)	0.0032
4	HOMO–2→LUMO+1 (49%), HOMO–1→LUMO+1 (−44%)	3.22 (384)	0.0032
6
1	HOMO→LUMO (93%)	2.38 (520)	0.0
2	HOMO–2→LUMO (−10%), HOMO–1→LUMO (85%)	2.91 (427)	0.0021
3	HOMO→LUMO+1 (96%)	3.09 (401)	0.0
4	HOMO–5→LUMO (45%), HOMO–3→LUMO (−41%)	3.27 (379)	0.0
5	HOMO–2→LUMO (82%), HOMO–1→LUMO (10%)	3.29 (377)	0.0068

^aTr = transition number as obtained in the TDDFT calculation output.