. Author manuscript; available in PMC: 2010 Sep 6.

Published in final edited form as: Dalton Trans. 2009 Feb 24;(13):2315–2325. doi: 10.1039/b820550g

Table 4.

Experimental and calculated absorption properties of 5.

λ_max, nm ε(M⁻¹ cm⁻¹)	Tr^a	Composition	Energy, eV (nm)	Oscillator Strength	Assignment
337 (1060) and 352 (796)	6	HOMO–3→LUMO +1 (10%) HOMO–2→LUMO +1 (35%) HOMO–1→LUMO +1 (43%)	3.38 (367)	0.0103	LMCT
300 (5840)	16	HOMO–2→LUMO +2 (55%) HOMO–1→LUMO +2 (15%) HOMO→LUMO +3 (20%)	3.89 (318)	0.0249	LLCT
	17	HOMO–2→LUMO +3 (18%) HOMO–1→LUMO +3 (76%)	3.90 (317)	0.0125	LLCT
	19	HOMO–3→LUMO +2 (70%) HOMO–2→LUMO +2 (11%)	3.96 (313)	0.0288	LLCT/IL
272 (17900)	27	HOMO–6→LUMO +2 (20%) HOMO–3→LUMO +3 (52%)	4.27 (290)	0.0131	LLCT
	28	HOMO–10→LUMO (23%) HOMO–9→LUMO (24%) HOMO–8→LUMO +1 (26%) HOMO–7→LUMO (14%)	4.28 (290)	0.1048	LMCT
	29	HOMO–8→LUMO (29%) HOMO–7→LUMO +1 (16%) HOMO–6→LUMO +2 (19%)	4.33 (287)	0.1087	LMCT/d-d
	30	HOMO–9→LUMO (51%) HOMO–5→LUMO +3 (34%)	4.40 (282)	0.1474	Mixed
	31	HOMO–10→L+1 (34%) HOMO–9→LUMO +1 (50%)	4.42 (281)	0.0225	LMCT
	32	HOMO–10→LUMO (24%) HOMO–9→LUMO (22%) HOMO–5→LUMO +3 (39%)	4.45 (279)	0.0242	Mixed

Tr = transition number as obtained in the TDDFT calculation output.