Table 1. Theoretical vs. experimental CD responses a .
Condition | λ/nm | 106 ΔA/A |
|
Calc. | Expt | ||
LCP 355 d | 316 b | –37 | –38 |
418 c | +44 | +34 | |
PP 355 | 316 b | –28 | –26 |
LCP 532 d | 418 c | +24 | +21 |
RCP 355 | 316 b | –72 | –62 |
LCP 532 e | 418 c | +61 | +56 |
aMeasured and predicted ΔA/A from the TDDFT g-factors (see ESI, Section S7.4).
bΔA316/A316 is read from Fig. 5 and scaled according to the ratio of extinction coefficients at 418 nm and 316 nm from Fig. 4.
cThe experimental ΔA418/A418 at 418 nm is read directly from Fig. 5.
dMagnitude determined from the average absolute value for RCP and LCP in Fig. 5a.
eDetermined directly from Fig. 5b.