Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules

We calculate with density functional theory (DFT) the IR spectra of perfluoroalkyl and polyfluoroalkyl substances (PFASs) in water. The specific PFAS molecules studied are C4F8-SO2, C4F9-OH, C4F9-O-C2H5, C2F6CH2-SO3, and C8F17-SO3. The IR calculations can be usefully compared with experimentally measured IR spectra for the same molecules. Calculated IR spectra will be used as a basis for detection of contaminants, and for interpretation of experimental spectra of contaminants. The DFT-IR calculations presented here are implemented using the commercial computer program Gaussian.