Raman Optical Activity of Methyloxirane Gas and Liquid

Raman and Raman optical activity spectra (ROA) of methyloxirane enantiomers were measured in neat liquid and gas phases and compared with quantum chemical computations. Simulated rotational line broadening for the gas corresponded to the observations. The differences in vibrational frequencies caused by the self-solvation calculated with the use of a continuum model well corresponded to the experimental ones. Anharmonic corrections improved the harmonic frequencies and intensities. The comparison of the gaseous and liquid state data is useful for benchmark studies of molecular interactions with environment. The ROA spectroscopy provides additional information to the Raman scattering and makes the mode assignment more reliable.