Table 3. Experimental and Calculated Electronic Spectra (in nm) of 3a–3h and Tentative Assignment of the Absorption Bands.

compound 3a			compound 3b
Exp.a	Calc.b	assignmentc	Exp.	Calc.	assignment
195	253 (0.239)	H-3 → L+1 (26%)	194	263 (0.222)	H-2 → L+5 (11%)
	257 (0.203)	H-4 → L+2 (35%)		272 (0.019)	H-3 → L+7 (9%)
	262 (0.176)	H → L+8 (22%)		273 (0.191)	H → L+9 (13%)
240	318 (0.419)	H-1 → L+1 (15%)	243	318 (0.379)	H-1 → L+2 (12%)
286	390 (0.060)	H → L+5 (43%)	299	391 (0.076)	H → L+8 (43%)
357	464 (0.518)	H → L(50%)	381	466 (0.519)	H → L+1 (27%)

compound 3c			compound 3d
Exp.	Calc.	assignment	Exp.	Calc.	assignment
193	257 (0.204)	H-4 → L+3 (31%)	193	257 (0.204)	H-4 → L+3 (31%)
	263 (0.170)	H → L+10 (20%)		263 (0.157)	H-2 → L+10 (14%)
	276 (0.238)	H-1 → L+2 (16%)		279 (0.149)	H-5 → L+3 (27%)
242	327 (0.412)	H-3 → L (14%)	245	331 (0.299)	H-2 → L+1 (17%)
291	371 (0.095)	H → L+1 (19%)	392	488 (0.568)	H → L (36%)
365	465 (0.432)	H → L (30%)

compound 3e			compound 3f
Exp.	Calc.	assignment	Exp.	Calc.	assignment
192	268 (0.179)	H-4 → L+2 (13%)	194	284 (0.068)	H-5 → L (10%)
	289 (0.204)	H-7 → L+2 (7%)		290 (0.090)	H → L+3 (13%)
243	394 (0.040)	H-2 → L+2 (21%)	241	325 (0.343)	H-1 → L+1 (23%)
291	436 (0.072)	H → L (16%)	294	382 (0.108)	H → L+7 (23%)
363	477 (0.508)	H → L (34%)	360	462 (0.335)	H → L (36%)

compound 3g			compound 3h
Exp.	Calc.	assignment	Exp.	Calc.	assignment
193	315 (0.518)	H-1 → L+1 (20%)	194	276 (0.076)	H-8 → L+7 (67%)
344	430 (0.250)	H → L (29%)		286 (0.099)	H → L+11 (18%)
				295 (0.109)	H-1 → L+6 (25%)
			243	322 (0.438)	H-9 → L (30%)
			297	394 (0.053)	H → L+6 (51%)
			402	474 (0.620)	H → L (22%)

^aAbsorption maxima and spectral positions are given in nm.

^bOscillator strengths of calculated transitions, shown in parentheses, are in atomic units.

^cH: HOMO and L: LUMO.