Table 6.

Key Transitions and Oscillator Strengths and Rotatory Strengths of Conformer 3b1 of Compound 3 at the B3LYP/6–31G** Level in the Gas Phase.

transition	ΔEa(eV)	λb(nm)	fc	Rve1d	R1ene
203→204	3.49	355	0.068	4.59	−2.06
200→204	3.91	317	0.013	−15.3	−16.9
202→206	4.15	299	0.062	14.2	18.6
201→205	4.32	287	0.058	34.5	37.1
201→206	4.49	276	0.119	−37.3	−41.8
199→204	4.57	271	0.026	13.5	13.9
198→204	4.58	271	0.219	50.3	50.0
199→205	4.65	266	0.047	19.5	21.6
199→206	4.82	257	0.099	17.0	15.4
197→206	5.00	248	0.048	−113.5	−122.7
198→205	5.06	245	0.071	−19.6	−18.9
193→206	5.28	235	0.022	27.2	35.0
190→204	5.45	227	0.002	−6.3	−4.8
202→210	5.55	223.5	0.072	−17.5	−15.0
193→205	5.57	222.6	0.131	20.2	19.4

^aExcitation energy.

^bWavelength.

^cOscillator strength.

^dRotator ystrength in velocity form (10 ⁻⁴⁰cgs).

^eRotatory strength in length form (10⁻⁴⁰cgs).