Figure 12.

ECD (upper panel) and absorption spectra (lower panel) of (4S_p)-4,7-dicyano-12,13,15,16-tetramethyl[2.2]-paracyclophane computed at the CC2/aug-cc-pVDZ level. The MP2-optimized structure and the experimental CD spectrum have been taken from ref (263). Results from damped response theory are plotted as blue squares; the blue line is a cubic spline fit to these computed points. Stick spectra are the results from state-wise calculations, and the red and orange lines are obtained by convoluting these computed stick spectra with a Lorentzian broadening with a half-width-at-half-maximum of ≈1000 cm^–1 including, respectively, the lowest 14 and 59 states.