Density functional theory prediction of geometry and vibrational circular dichroism of bridged triarylamine helicenes

► We report the conformational preference and the VCD of bridged triarylamine helicenes. ► Helicenes in M configuration are more stable than helicenes in P-configuration. ► The two isomers show no significant dissimilarities in the IR absorptions. ► The VCD spectra of these molecules are good configuration markers. ► The calculated VCD spectra can be used for identification of absolute configuration.