Experimental and calculated vibrational and electronic circular dichroism spectra of 2-Br-hexahelicene

The vibrational circular dichroism (VCD) and IR absorption spectra of the ()-enantiomer of
2-Br-hexahelicene have been measured and interpreted by use of density functional theory (DFT)
calculations. From time dependent DFT calculations we also interpret the electronic circular
dichroism (ECD) spectra of 2-Br-hexahelicene. We compare the calculated IR, VCD and ECD
spectra to the corresponding calculated data of hexahelicene and 2-aza-hexahelicene; for the last
compound we also recorded the ECD spectra. Comparison with current literature allows an
insight to be gained on the meaning and usefulness of some VCD features.