VCD spectroscopy associated with DFT calculations is a powerful tool to unambiguously assign both the absolute configurations and conformations of chiral secondary metabolites directly in solution.
Inclusion of acetonitrile explicit solvation is required for the correct reproduction of VCD features of furofuran lignans, even for molecules devoid of H-bond donor groups.
Experimental VCD spectroscopy helps benchmarking computational approaches to identify resonances in anharmonic VPT2 spectra calculations.
The absolute configuration of cyclic peptides with two chiral centers can be unambiguously assigned with VCD. This is however not possible with three or four chiral centers. Hence, other techniques are needed to supplement VCD.
Solute–solvent interactions influence IR and VCD spectra of the two model peptides in DMSO-d6. Spectra simulations need to take different solvation states for different conformer families into account.