Raman optical activity (ROA) is a relatively new method combining the variability of scattering experiments with the structural sensitivity of chiral spectroscopy. Typically, ROA can be employed to determine absolute configuration (AC) of organic compounds, chiral metal complexes, and conformation of biologically relevant chiral molecules in solution. The present review covers the latest theoretical and experimental studies documenting the possibilities and limitations of the technique to probe molecular structure. The quantum-chemical apparatus necessary for spectral interpretation is introduced, and example applications provided, including recent data on possible extensions of the ROA spectroscopy to a more diverse systems.

Previously proposed solvent correction to the amide I peptide vibration was extended so that it can be applied to a general solvated chromophore. The combined molecular and quantum mechanics (MM∕QM) method is based on a linear dependence of harmonic force field and intensity tensor components of the solute on solvent electrostatic field. For N-methylacetamide, realistic solvent frequency and intensity changes as well as inhomogeneous band widths were obtained for amide A,I,II, and III modes. A rather anomalous basis set size dependence was observed for the amide A and I vibrations, when bigger basis lead to narrowing of spectral bands and lesser molecular sensibility to the environment. For a model α-helical peptide, a W-shape of the vibrational circular dichroism signal observed in deuterated solvent for the amide I band was reproduced correctly, unlike with previous vacuum models.