Fig. 6. Calculated UV-vis (left) and CD (right) spectra for (M)-oP6(p-H) (black) (PCM(CHCl3)/TD/CAM-B3LYP/6-31G(d,p)//PCM(CHCl3)/B97-D/TZV(2d,2p)). The calculated spectra are the Boltzmann-weighted averages of those for the three conformers in Fig. 5, obtained by assuming a peak half-width at half-height of 0.333 eV. The experimental spectra of (R)-oP6(p-tBu) are included for comparison (gray, a.u.).
