DFT study of vibrational circular dichroism spectra of (S)-glycidol-water complexes

The conformational stability, intramolecular and intermolecular H-bond strength, vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra for conformers of (S)-glycidol and their complexes with water have been investigated at B3LYP/6-311+G(d,p) level. The calculated results indicate that the VCD spectra are sensitive to conformational changes of both monomer and complexes. Using the theoretical prediction, we demonstrate that the VCD technique is a powerful approach for determining conformational behavior of chiral molecules.