Combination of a New Chiroptical Probe and Theoretical Calculations for Chirality Detection of Primary Amines

A method to determine absolute configurations of primary amines by combined use of a chiroptical probe 1 and theoretical calculations is reported. Probe 1 is linked to chiral primary amines yielding 1–amine conjugates, which exhibited exciton coupled circular dichroism in the m-quaterphenyl chromophores. The ratios between the P and M conformers of the 1–amine conjugates, which are calculated with DFT, were correlated highly with the sign and amplitude of the observed CD spectra.