a line broadening of 0.4 eV, the spectra in Fig. S6 A-I for conformer
1, Fig. S7 A-I for conformer 2, and Fig. S8 A-I for conformer 3 were
obtained (supporting information). In addition, the calculated UV
spectra for the conformers at different levels of theory are shown in
the supporting information (Figs. S10eS12). It is important to note,
that one level of theory was not able to deliver the longest wavelength
absorption around 210 nm which was clearly observable in
the experimental UVeVis spectra. No wavelength shift was applied
to allowan unbiased comparison. To obtain a robust computational
result for comparison with experiment, we calculated the population
average (39:31:30 for conformer 1, 2 and 3) of all levels of
theory (Fig. 4AeI).