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

Abstract

The FTIR spectra of a series of oxiranes were studied in Ar matrix at 12K. 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. The FTIR spectrum of trifluoroepoxypropane measured in Ar matrix and its assignment is reported for the first time.

Keywords: DFT calculations; FTIR spectra of oxiranes in argon matrix; P.E.D. analysis; Vibrational assignment.