FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12 K

The FTIR spectra of a series of oxiranes were studied in Ar matrix at 12 K. The interpretation of the spectra was accomplished on the basis of density functional theory calculations employing the 6-311++G(3df,3pd) basis set with the B3LYP functional. Potential energy distribution was carried out for each molecule employing the B3LYP/6-311++G(3df,3pd) force field and a non-redundant definition of internal coordinates. The study of the FTIR spectra led to the reassignment of some vibrational modes of the molecules.