Vibrational circular dichroism study of optically pure cryptophane-A

Vibrational circular dichroism (VCD) measurements and density functional theory (DFT) calculations were used to obtain the absolute configuration of optically pure cryptophane-A molecule. The ab initio calculations performed at the DFT level (B3PW91 functional) showed that both the simulated IR and VCD spectra strongly depend on the chosen basis set used.