Table 5.

Key transitions and oscillator and rotatory strengths of conformer 4a1 at the B3LYP/6-31G** level in the gas phase

transition	ΔEa (eV)	λb (nm)	fc	R vel d	R len e
203→204	3.47	357	0.063	11.2	13.3
202→205	3.86	321	0.044	–11.0	–19.2
201→204	3.92	316	0.013	–22.6	–24.3
202→206	4.24	292	0.075	–35.9	–39.9
199→204	4.60	270	0.277	–55.0	–56.8
197→205	4.67	266	0.019	–16.0	–17.9
198→206	4.98	249	0.035	–2.5	–12.7
202→208	5.00	248	0.088	44.0	44.8
197→206	5.10	243	0.038	51.8	56.6
192→205	5.22	237	0.014	–15.0	–17.7
200→208	5.32	233	0.149	23.7	39.0
190→206	5.480	226.3	0.017	–20.9	–21.9
194→205	5.483	226.1	0.012	–15.3	–15.3
191→204	5.50	225	0.012	–14.0	–13.6

^aExcitation energy.

^bWavelength.

^cOscillator strength.

^dRotatory strength in velocity form (10^-40 cgs).

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